Surface AtlasMucinous colon cancer

Molecule library

Find measured compound interactions, inspect chemical structures, and open molecules used in the FAP and CD73 screens.

Measured compound interactions

ChEMBL and BindingDB records report compound activity against protein targets. Open an assay record to inspect the measurement type, molecular target, and source.

Measurements retain their recorded assay type, relation, and units.
Protein targetCompoundMeasured activityAssay and source
METIncludes an intracellular catalytic domain694666BindingDBsmall moleculeIC500.001 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-07b5180568b7a80a
Database
BindingDB
Source target ID
P08581
UniProt accession
P08581
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
Not recorded
DOI
10.7270/Q23X8C0F
Database target label
Hepatocyte growth factor receptor
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
BindingDB used the deposited PDB as a target/sequence lookup. The returned affinity does not prove that the ligand occupies the deposited extracellular site.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCNC(=S)c1ccc(cc1F)-c1cnc2ncc(C(O)c3ccc4ncccc4c3)n2n1

Source queries

METIncludes an intracellular catalytic domain694663BindingDBsmall moleculeIC500.001 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-086ad40138f8ffc9
Database
BindingDB
Source target ID
P08581
UniProt accession
P08581
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
Not recorded
DOI
10.7270/Q23X8C0F
Database target label
Hepatocyte growth factor receptor
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
BindingDB used the deposited PDB as a target/sequence lookup. The returned affinity does not prove that the ligand occupies the deposited extracellular site.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCNC(=S)c1ccc(cc1F)-c1cnc2ncc(Cc3ccc4occc4c3)n2n1

Source queries

FAP622115BindingDBsmall moleculeKd0.006 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-0ac9eba24bfde384
Database
BindingDB
Source target ID
Q12884
UniProt accession
Q12884
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
Not recorded
DOI
10.7270/Q21R6VP3
Database target label
Prolyl endopeptidase FAP
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
BindingDB used the deposited PDB as a target/sequence lookup. The returned affinity does not prove that the ligand occupies the deposited extracellular site.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESO=C(CNC(=O)c1ccnc2ccc(cc12)N1C[C@@H]2C[C@H]1CO2)N1CSC[C@H]1C#N |r|

Source queries

ERBB2Includes an intracellular catalytic domain304254BindingDBsmall moleculeIC500.060 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-105a0ec5c5afc361
Database
BindingDB
Source target ID
P04626
UniProt accession
P04626
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
Not recorded
DOI
10.7270/Q2ZC84ZB
Database target label
Receptor tyrosine-protein kinase erbB-2
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
BindingDB used the deposited PDB as a target/sequence lookup. The returned affinity does not prove that the ligand occupies the deposited extracellular site.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)n5ccc6cc(N)ccc65)n(C)c4)n(C)c3)n1)N=C[C@@H]1Cc3ccccc3N1C2=O

Source queries

ERBB2Includes an intracellular catalytic domain13530BindingDBsmall moleculeIC500.060000 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-1fa8c2e7dbcb2120
Database
BindingDB
Source target ID
P04626
UniProt accession
P04626
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
35696863
DOI
10.7270/Q2K64P50
Database target label
Receptor tyrosine-protein kinase erbB-2
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
BindingDB used the deposited PDB as a target/sequence lookup. The returned affinity does not prove that the ligand occupies the deposited extracellular site.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1

Source queries

NT5E50527134BindingDBsmall moleculeIC500.008000 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-28c1c93d467d5e41
Database
BindingDB
Source target ID
P21589
UniProt accession
P21589
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
32614585
DOI
10.1021/acs.jmedchem.0c00525
Database target label
5'-nucleotidase
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESC[C@@H](c1ccccc1F)Nc2cc(nc3c2cnn3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O)O)Cl

Source queries

NT5E50546280BindingDBsmall moleculeIC500.010000 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-29aeb14112f4c59d
Database
BindingDB
Source target ID
P21589
UniProt accession
P21589
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
32614585
DOI
10.1021/acs.jmedchem.0c00525
Database target label
5'-nucleotidase
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESC[C@@H](c1ccc(cc1)F)Nc2cc(nc3c2cnn3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O)O)Cl

Source queries

EGFRIncludes an intracellular catalytic domain3585BindingDBsmall moleculeIC500.003 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-45e84700f5818806
Database
BindingDB
Source target ID
P00533
UniProt accession
P00533
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
8632415
DOI
10.1021/jm950692f
Database target label
Epidermal growth factor receptor
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESBrc1cccc(Nc2ncnc3cc4ccccc4cc23)c1

Source queries

NT5E50650167BindingDBsmall moleculeKi0.005000 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-4ca4e279a02ca5b9
Database
BindingDB
Source target ID
P21589
UniProt accession
P21589
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
37302340
DOI
10.7270/Q25D8XJP
Database target label
5'-nucleotidase
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESC[C@H](Nc1cc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1F

Source queries

EPCAM50652793BindingDBsmall moleculeKd0.472000 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-5116757b4315b4d0
Database
BindingDB
Source target ID
P16422
UniProt accession
P16422
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
29928781
DOI
10.7270/Q22N5711
Database target label
Epithelial cell adhesion molecule
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12

Source queries

EGFRIncludes an intracellular catalytic domain3556BindingDBsmall moleculeIC500.006 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-6208f22d1f1d6c16
Database
BindingDB
Source target ID
P00533
UniProt accession
P00533
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
8568816
DOI
10.1021/jm9503613
Database target label
Epidermal growth factor receptor
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCC

Source queries

ERBB2Includes an intracellular catalytic domain50654486BindingDBsmall moleculeIC500.040000 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-68892344b2bdbb35
Database
BindingDB
Source target ID
P04626
UniProt accession
P04626
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
39059182
DOI
10.7270/Q2BC44CM
Database target label
Receptor tyrosine-protein kinase erbB-2
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
BindingDB used the deposited PDB as a target/sequence lookup. The returned affinity does not prove that the ligand occupies the deposited extracellular site.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCOc1cc2c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)ncnc2cc1OCCCN1CCN(CCCCCCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1

Source queries

NT5E50546288BindingDBsmall moleculeIC500.002700 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-737fe486bdd27f84
Database
BindingDB
Source target ID
P21589
UniProt accession
P21589
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
32614585
DOI
10.1021/acs.jmedchem.0c00525
Database target label
5'-nucleotidase
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESC[C@H](Nc1nc(Cl)nc2n(ncc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O)c1ccccc1 |r|

Source queries

ERBB2Includes an intracellular catalytic domain304255BindingDBsmall moleculeIC500.090 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-76ea6126757b4230
Database
BindingDB
Source target ID
P04626
UniProt accession
P04626
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
Not recorded
DOI
10.7270/Q2ZC84ZB
Database target label
Receptor tyrosine-protein kinase erbB-2
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
BindingDB used the deposited PDB as a target/sequence lookup. The returned affinity does not prove that the ligand occupies the deposited extracellular site.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESC=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)n7ncc8cc(N)ccc87)n(C)c6)n(C)c5)n4)c(OC)cc3C(=O)N2C1

Source queries

METIncludes an intracellular catalytic domain694647BindingDBsmall moleculeIC500.002 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-7e6ba957e80bed5b
Database
BindingDB
Source target ID
P08581
UniProt accession
P08581
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
Not recorded
DOI
10.7270/Q23X8C0F
Database target label
Hepatocyte growth factor receptor
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
BindingDB used the deposited PDB as a target/sequence lookup. The returned affinity does not prove that the ligand occupies the deposited extracellular site.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCN(C)C(=S)c1ccc(cc1F)-c1cnc2ncc(Cc3ccc4ncccc4c3)n2n1

Source queries

FAP622083BindingDBsmall moleculeKd0.006 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-8a02e58de3e24193
Database
BindingDB
Source target ID
Q12884
UniProt accession
Q12884
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
Not recorded
DOI
10.7270/Q21R6VP3
Database target label
Prolyl endopeptidase FAP
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
BindingDB used the deposited PDB as a target/sequence lookup. The returned affinity does not prove that the ligand occupies the deposited extracellular site.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCC(C)OC1CCN(CC1)c1ccc2nccc(C(=O)NCC(=O)N3CSC[C@H]3C#N)c2c1 |r|

Source queries

EGFRIncludes an intracellular catalytic domain50029668BindingDBsmall moleculeIC500.002000 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-8e6d653dad238487
Database
BindingDB
Source target ID
P00533
UniProt accession
P00533
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
29523467
DOI
10.1016/j.bmc.2018.02.022
Database target label
Epidermal growth factor receptor
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCOc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12

Source queries

EGFRIncludes an intracellular catalytic domain3032BindingDBsmall moleculeKi0.006 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-9dd515e75e406f98
Database
BindingDB
Source target ID
P00533
UniProt accession
P00533
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
18077363
DOI
10.1073/pnas.0708800104
Database target label
Epidermal growth factor receptor
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC

Source queries

ERBB2Includes an intracellular catalytic domain5446BindingDBsmall moleculeKi0.100000 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-ad246683fd17786d
Database
BindingDB
Source target ID
P04626
UniProt accession
P04626
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
25383627
DOI
10.1021/jm501578n
Database target label
Receptor tyrosine-protein kinase erbB-2
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
BindingDB used the deposited PDB as a target/sequence lookup. The returned affinity does not prove that the ligand occupies the deposited extracellular site.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCOCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C

Source queries

EGFRIncludes an intracellular catalytic domain3604BindingDBsmall moleculeIC500.006 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-d0212c8a52918ef8
Database
BindingDB
Source target ID
P00533
UniProt accession
P00533
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
8627606
DOI
10.1021/jm9508651
Database target label
Epidermal growth factor receptor
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCN(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1

Source queries

FAP622261BindingDBsmall moleculeKd0.005 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-de51191c2a73a9a3
Database
BindingDB
Source target ID
Q12884
UniProt accession
Q12884
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
Not recorded
DOI
10.7270/Q21R6VP3
Database target label
Prolyl endopeptidase FAP
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
BindingDB used the deposited PDB as a target/sequence lookup. The returned affinity does not prove that the ligand occupies the deposited extracellular site.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESOC[C@H]1CCN(C1)c1ccc2nccc(C(=O)NCC(=O)N3CSC[C@H]3C#N)c2c1 |r|

Source queries

METIncludes an intracellular catalytic domain694660BindingDBsmall moleculeIC500.001 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-e5a7cd86571d5244
Database
BindingDB
Source target ID
P08581
UniProt accession
P08581
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
Not recorded
DOI
10.7270/Q23X8C0F
Database target label
Hepatocyte growth factor receptor
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
BindingDB used the deposited PDB as a target/sequence lookup. The returned affinity does not prove that the ligand occupies the deposited extracellular site.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCNC(=S)c1ccc(cc1F)-c1cnc2ncc(Cc3cc(Cl)c4ncccc4c3)n2n1

Source queries

METIncludes an intracellular catalytic domain694646BindingDBsmall moleculeIC500.002 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-e5c5966f67a1df06
Database
BindingDB
Source target ID
P08581
UniProt accession
P08581
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
Not recorded
DOI
10.7270/Q23X8C0F
Database target label
Hepatocyte growth factor receptor
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
BindingDB used the deposited PDB as a target/sequence lookup. The returned affinity does not prove that the ligand occupies the deposited extracellular site.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCNC(=S)c1ccc(cc1F)-c1cnc2ncc(Cc3ccc4ncccc4c3)n2n1

Source queries

FAP622232BindingDBsmall moleculeKd0.008 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-e89a96026ae4d4d1
Database
BindingDB
Source target ID
Q12884
UniProt accession
Q12884
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
Not recorded
DOI
10.7270/Q21R6VP3
Database target label
Prolyl endopeptidase FAP
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
BindingDB used the deposited PDB as a target/sequence lookup. The returned affinity does not prove that the ligand occupies the deposited extracellular site.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCC(C)C1(O)CCN(CC1)c1ccc2nccc(C(=O)NCC(=O)N3CSC[C@H]3C#N)c2c1 |r|

Source queries

FAP622064BindingDBsmall moleculeKd0.009 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-fad46cd8f75e9711
Database
BindingDB
Source target ID
Q12884
UniProt accession
Q12884
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
Not recorded
DOI
10.7270/Q21R6VP3
Database target label
Prolyl endopeptidase FAP
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
BindingDB used the deposited PDB as a target/sequence lookup. The returned affinity does not prove that the ligand occupies the deposited extracellular site.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCC1(F)CN(C1)c1ccc2nccc(C(=O)NCC(=O)N3CSC[C@H]3C#N)c2c1 |r|

Source queries

NT5E50527134BindingDBsmall moleculeKi0.005000 nMRelation not recordedAssay site not localized
Assay and sources
Interaction ID
KCI-BINDINGDB-fb5a19e615ed96ca
Database
BindingDB
Source target ID
P21589
UniProt accession
P21589
Target resolution
exact-uniprot-query-or-100-percent-pdb-sequence-match
Evidence class
measured-binding-database-record
Activity ID
Not recorded
PMID
32045236
DOI
10.1021/acs.jmedchem.9b01611
Database target label
5'-nucleotidase
Units source
BindingDB REST affinity/cutoff convention
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured BindingDB target affinity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESC[C@@H](c1ccccc1F)Nc2cc(nc3c2cnn3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O)O)Cl

Source queries

EGFRIncludes an intracellular catalytic domainCHEMBL176582ChEMBLSmall moleculeIC50= 0.01 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-1043415
Database
ChEMBL
Source target ID
CHEMBL203
UniProt accession
P00533
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
1043415
Assay ID
CHEMBL683040
Assay type
B
Assay description
Inhibition of tyrosine kinase activity of Epidermal growth factor receptor from human A431 carcinoma cells
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
11.00
Document ID
CHEMBL1129035
Document year
1996
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCn1cnc2cc3ncnc(Nc4cccc(Br)c4)c3cc21Standard InChIInChI=1S/C16H12BrN5/c1-22-9-20-14-7-13-12(6-15(14)22)16(19-8-18-13)21-11-4-2-3-10(17)5-11/h2-9H,1H3,(H,18,19,21)Standard InChIKeyLQIKOEJHMCCOSP-UHFFFAOYSA-N

Source queries

METIncludes an intracellular catalytic domainCHEMBL3582305ChEMBLSmall moleculeIC50= 0.13 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-15614613
Database
ChEMBL
Source target ID
CHEMBL3717
UniProt accession
P08581
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
15614613
Assay ID
CHEMBL3583343
Assay type
B
Assay description
Inhibition of C-Met (unknown origin) using polu (Glu,Tyr)4:1 substrate after 30 mins incubation by multi-well spectrophotometry
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
9.89
Document ID
CHEMBL3580555
Document year
2015
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCNC(=O)c1ccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1FStandard InChIInChI=1S/C22H16FN7O/c1-24-21(31)16-6-5-15(11-17(16)23)19-12-26-22-28-27-20(30(22)29-19)10-13-4-7-18-14(9-13)3-2-8-25-18/h2-9,11-12H,10H2,1H3,(H,24,31)Standard InChIKeyAXBANCDWRYXEBP-UHFFFAOYSA-N

Source queries

CD47CHEMBL3971661ChEMBLProteinKd= 3040.0 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-16668997
Database
ChEMBL
Source target ID
CHEMBL3714583
UniProt accession
Q08722
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
16668997
Assay ID
CHEMBL3855090
Assay type
B
Assay description
Binding affinity to CD47 receptor in human NT.115-labeled MEC1 cell membranes after 5 mins by MST assay
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
5.52
Document ID
CHEMBL3853322
Document year
2016
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)OStandard InChIInChI=1S/C68H105N17O12S/c1-40(2)56(65(94)79-51(30-35-98-5)61(90)83-55(38-44-39-76-48-22-10-9-20-46(44)48)63(92)78-49(23-12-15-32-70)59(88)80-52(67(96)97)24-13-16-33-71)85-66(95)57(41(3)4)84-64(93)54(37-43-26-28-45(86)29-27-43)82-62(91)53(36-42-18-7-6-8-19-42)81-60(89)50(25-17-34-75-68(73)74)77-58(87)47(72)21-11-14-31-69/h6-10,18-20,22,26-29,39-41,47,49-57,76,86H,11-17,21,23-25,30-38,69-72H2,1-5H3,(H,77,87)(H,78,92)(H,79,94)(H,80,88)(H,81,89)(H,82,91)(H,83,90)(H,84,93)(H,85,95)(H,96,97)(H4,73,74,75)/t47-,49+,50+,51+,52-,53+,54+,55+,56+,57+/m1/s1Standard InChIKeyXEMLJJZYMPZGBS-UEUNBRMZSA-N

Source queries

CD47CHEMBL3891508ChEMBLProteinKd= 1200.0 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-16668998
Database
ChEMBL
Source target ID
CHEMBL3714583
UniProt accession
Q08722
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
16668998
Assay ID
CHEMBL3855090
Assay type
B
Assay description
Binding affinity to CD47 receptor in human NT.115-labeled MEC1 cell membranes after 5 mins by MST assay
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
5.92
Document ID
CHEMBL3853322
Document year
2016
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=OStandard InChIInChI=1S/C70H108N18O12S/c1-41(2)58(68(99)83-54(31-36-101-6)64(95)86-57(39-46-40-78-49-22-11-10-21-48(46)49)66(97)82-52(25-14-17-34-73)62(93)80-50(60(74)91)23-12-15-32-71)88-69(100)59(42(3)4)87-67(98)56(38-45-27-29-47(90)30-28-45)85-65(96)55(37-44-19-8-7-9-20-44)84-63(94)53(26-18-35-77-70(75)76)81-61(92)51(79-43(5)89)24-13-16-33-72/h7-11,19-22,27-30,40-42,50-59,78,90H,12-18,23-26,31-39,71-73H2,1-6H3,(H2,74,91)(H,79,89)(H,80,93)(H,81,92)(H,82,97)(H,83,99)(H,84,94)(H,85,96)(H,86,95)(H,87,98)(H,88,100)(H4,75,76,77)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1Standard InChIKeyYSBLDQMUSOQJJY-PVGXKDMPSA-N

Source queries

CD47CHEMBL3974452ChEMBLProteinKd= 2280.0 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-16668999
Database
ChEMBL
Source target ID
CHEMBL3714583
UniProt accession
Q08722
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
16668999
Assay ID
CHEMBL3855090
Assay type
B
Assay description
Binding affinity to CD47 receptor in human NT.115-labeled MEC1 cell membranes after 5 mins by MST assay
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
5.64
Document ID
CHEMBL3853322
Document year
2016
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)OStandard InChIInChI=1S/C68H105N17O12S/c1-40(2)56(65(94)79-51(30-35-98-5)61(90)83-55(38-44-39-76-48-22-10-9-20-46(44)48)63(92)78-49(23-12-15-32-70)59(88)80-52(67(96)97)24-13-16-33-71)85-66(95)57(41(3)4)84-64(93)54(37-43-26-28-45(86)29-27-43)82-62(91)53(36-42-18-7-6-8-19-42)81-60(89)50(25-17-34-75-68(73)74)77-58(87)47(72)21-11-14-31-69/h6-10,18-20,22,26-29,39-41,47,49-57,76,86H,11-17,21,23-25,30-38,69-72H2,1-5H3,(H,77,87)(H,78,92)(H,79,94)(H,80,88)(H,81,89)(H,82,91)(H,83,90)(H,84,93)(H,85,95)(H,96,97)(H4,73,74,75)/t47-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1Standard InChIKeyXEMLJJZYMPZGBS-ITJFCMOYSA-N

Source queries

CD47CHEMBL3946082ChEMBLProteinKd= 771.0 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-16669000
Database
ChEMBL
Source target ID
CHEMBL3714583
UniProt accession
Q08722
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
16669000
Assay ID
CHEMBL3855090
Assay type
B
Assay description
Binding affinity to CD47 receptor in human NT.115-labeled MEC1 cell membranes after 5 mins by MST assay
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
6.11
Document ID
CHEMBL3853322
Document year
2016
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=OStandard InChIInChI=1S/C58H84N14O10S/c1-33(2)48(56(81)67-44(25-28-83-6)52(77)70-47(31-38-32-64-41-18-11-10-17-40(38)41)54(79)66-42(50(60)75)19-12-13-26-59)72-57(82)49(34(3)4)71-55(80)46(30-37-21-23-39(74)24-22-37)69-53(78)45(29-36-15-8-7-9-16-36)68-51(76)43(65-35(5)73)20-14-27-63-58(61)62/h7-11,15-18,21-24,32-34,42-49,64,74H,12-14,19-20,25-31,59H2,1-6H3,(H2,60,75)(H,65,73)(H,66,79)(H,67,81)(H,68,76)(H,69,78)(H,70,77)(H,71,80)(H,72,82)(H4,61,62,63)/t42-,43-,44-,45-,46-,47-,48-,49-/m0/s1Standard InChIKeyFKPSPUPLFAWXTN-XJIZABAQSA-N

Source queries

METIncludes an intracellular catalytic domainCHEMBL3668200ChEMBLSmall moleculeKi= 0.1 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-17688600
Database
ChEMBL
Source target ID
CHEMBL3717
UniProt accession
P08581
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
17688600
Assay ID
CHEMBL3705882
Assay type
B
Assay description
In Vitro Assay: A PCR product covering residues 1058-1365 of c-Met (c-Met kinase domain) is generated from Human Liver QuickClone cDNA (Invitrogen) using forward primer 5'-ATTGACGGATCCATGCTAAATCCAGAGCTGGTCCAGGCA-3' (SEQ ID NO. 1) and reverse primer 5'-ACAACAGAATTCAATACGGAGCGACACATTTTACGTT-3' (SEQ ID NO. 2). The PCR product is cloned into a modified pFastBac 1 expression vector (harboring the gene for S. japonicum glutathione S-transferase immediately upstream of the multiple cloning site) using standard molecular biological techniques. The GST-c-Met kinase domain fusion (GST-Met) gene is transposed into full-length baculovirus DNA using the BacToBac system (Invitrogen). High5 cells are infected with the recombinant baculovirus for 72 h at 27 C. The infected cells are harvested by centrifugation and the pellet is stored at -80 C. The pellet is resuspended in buffer A (50 mM HEPES, pH 8.0, 0.25 M NaCl, 10 mM 2-mercaptoethanol, 10% (w/v) glycerol, 0.5% (v/v) protease.
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
10.00
Document ID
CHEMBL3639266
Document year
2015
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESFc1cc(F)cc(-c2ccc3nnc(CNc4ccnc5cc(OCCn6cncn6)cnc45)n3n2)c1Standard InChIInChI=1S/C24H18F2N10O/c25-16-7-15(8-17(26)9-16)19-1-2-22-32-33-23(36(22)34-19)12-29-20-3-4-28-21-10-18(11-30-24(20)21)37-6-5-35-14-27-13-31-35/h1-4,7-11,13-14H,5-6,12H2,(H,28,29)Standard InChIKeyYWAKXUWRHLXYJM-UHFFFAOYSA-N

Source queries

CD47CHEMBL4522427ChEMBLUnknownKd= 190.0 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-19306596
Database
ChEMBL
Source target ID
CHEMBL3714583
UniProt accession
Q08722
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
19306596
Assay ID
CHEMBL4415101
Assay type
B
Assay description
Binding affinity to CD47 in biotinylated human MEC1 cell membranes by biolayer interferometry
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
6.72
Document ID
CHEMBL4414552
Document year
2019
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](CCCCN)NC(=O)CCCCn1cc(CN(Cc2cn(CCCCC(=O)N[C@H](CCCCN)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O)C(C)C)C(C)C)nn2)Cc2cn(CCCCC(=O)N[C@H](CCCCN)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O)C(C)C)C(C)C)nn2)nn1)C(C)C)C(C)C)C(=O)N[C@H](CN[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O)Cc1c[nH]c2ccccc12Standard InChIInChI=1S/C234H359N61O38/c1-19-22-76-172(204(303)257-158(130-155-133-253-168-79-37-34-73-165(155)168)136-256-171(82-40-52-109-235)203(302)266-180(229(328)329)88-46-58-115-241)263-220(319)197(143(4)5)280-223(322)200(146(10)11)277-214(313)186(127-152-97-103-162(296)104-98-152)269-209(308)183(124-149-67-28-25-29-68-149)274-217(316)191(91-64-118-250-232(244)245)289(16)226(325)177(85-43-55-112-238)258-194(299)94-49-61-121-293-140-159(283-286-293)137-292(138-160-141-294(287-284-160)122-62-50-95-195(300)259-178(86-44-56-113-239)227(326)290(17)192(92-65-119-251-233(246)247)218(317)275-184(125-150-69-30-26-31-70-150)210(309)270-187(128-153-99-105-163(297)106-100-153)215(314)278-201(147(12)13)224(323)281-198(144(6)7)221(320)264-173(77-23-20-2)207(306)272-189(131-156-134-254-169-80-38-35-74-166(156)169)212(311)261-175(83-41-53-110-236)205(304)267-181(230(330)331)89-47-59-116-242)139-161-142-295(288-285-161)123-63-51-96-196(301)260-179(87-45-57-114-240)228(327)291(18)193(93-66-120-252-234(248)249)219(318)276-185(126-151-71-32-27-33-72-151)211(310)271-188(129-154-101-107-164(298)108-102-154)216(315)279-202(148(14)15)225(324)282-199(145(8)9)222(321)265-174(78-24-21-3)208(307)273-190(132-157-135-255-170-81-39-36-75-167(157)170)213(312)262-176(84-42-54-111-237)206(305)268-182(231(332)333)90-48-60-117-243/h25-39,67-75,79-81,97-108,133-135,140-148,158,171-193,197-202,253-256,296-298H,19-24,40-66,76-78,82-96,109-132,136-139,235-243H2,1-18H3,(H,257,303)(H,258,299)(H,259,300)(H,260,301)(H,261,311)(H,262,312)(H,263,319)(H,264,320)(H,265,321)(H,266,302)(H,267,304)(H,268,305)(H,269,308)(H,270,309)(H,271,310)(H,272,306)(H,273,307)(H,274,316)(H,275,317)(H,276,318)(H,277,313)(H,278,314)(H,279,315)(H,280,322)(H,281,323)(H,282,324)(H,328,329)(H,330,331)(H,332,333)(H4,244,245,250)(H4,246,247,251)(H4,248,249,252)/t158-,171-,172-,173-,174-,175-,176-,177+,178+,179+,180+,181+,182+,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,197-,198-,199-,200-,201-,202-/m0/s1Standard InChIKeyBFKUAGFDBTUEHS-MCZOLVINSA-N

Source queries

NT5ECHEMBL4761506ChEMBLUnknownIC50= 0.01 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-22396873
Database
ChEMBL
Source target ID
CHEMBL5957
UniProt accession
P21589
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
22396873
Assay ID
CHEMBL4668688
Assay type
B
Assay description
Inhibition of CD73 in human CD8-positive T cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 2.5 hrs by PiColorLock gold reagent based colorimetric assay
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
11.00
Document ID
CHEMBL4665688
Document year
2020
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESC[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1Standard InChIInChI=1S/C20H24ClFN4O9P2/c1-10(11-2-4-12(22)5-3-11)24-14-6-16(21)25-19-13(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1Standard InChIKeyZOJVDXWVVGFWSE-KCVUFLITSA-N

Source queries

NT5EQUEMLICLUSTATCHEMBL4471306ChEMBLSmall moleculeIC50= 0.011 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-22396878
Database
ChEMBL
Source target ID
CHEMBL5957
UniProt accession
P21589
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
22396878
Assay ID
CHEMBL4668690
Assay type
B
Assay description
Inhibition of CD73 in human PBMC using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 2.5 hrs by PiColorLock gold reagent based colorimetric assay
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
10.96
Document ID
CHEMBL4665688
Document year
2020
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESC[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1FStandard InChIInChI=1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1Standard InChIKeyMFYLCAMJNGIULC-KCVUFLITSA-N

Source queries

FAPCHEMBL4864809ChEMBLUnknownIC50= 0.18 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-23308620
Database
ChEMBL
Source target ID
CHEMBL4683
UniProt accession
Q12884
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
23308620
Assay ID
CHEMBL4843582
Assay type
B
Assay description
Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
9.74
Document ID
CHEMBL4842347
Document year
2021
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCOc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1Standard InChIInChI=1S/C26H26N4O5/c1-35-18-10-8-17(9-11-18)15-28-26(34)24(32)22-7-4-14-30(22)23(31)16-29-25(33)20-12-13-27-21-6-3-2-5-19(20)21/h2-3,5-6,8-13,22H,4,7,14-16H2,1H3,(H,28,34)(H,29,33)/t22-/m0/s1Standard InChIKeyMMUDHJFHAAEJPX-QFIPXVFZSA-N

Source queries

FAPCHEMBL4877950ChEMBLUnknownIC50= 0.089 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-23308621
Database
ChEMBL
Source target ID
CHEMBL4683
UniProt accession
Q12884
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
23308621
Assay ID
CHEMBL4843582
Assay type
B
Assay description
Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
10.05
Document ID
CHEMBL4842347
Document year
2021
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCOc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1OCStandard InChIInChI=1S/C27H28N4O6/c1-36-22-10-9-17(14-23(22)37-2)15-29-27(35)25(33)21-8-5-13-31(21)24(32)16-30-26(34)19-11-12-28-20-7-4-3-6-18(19)20/h3-4,6-7,9-12,14,21H,5,8,13,15-16H2,1-2H3,(H,29,35)(H,30,34)/t21-/m0/s1Standard InChIKeyQYNUSKJDVJHHFJ-NRFANRHFSA-N

Source queries

FAPCHEMBL4853661ChEMBLUnknownIC50= 0.19 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-23308626
Database
ChEMBL
Source target ID
CHEMBL4683
UniProt accession
Q12884
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
23308626
Assay ID
CHEMBL4843582
Assay type
B
Assay description
Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
9.72
Document ID
CHEMBL4842347
Document year
2021
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCOc1ccc(CCNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1OCStandard InChIInChI=1S/C28H30N4O6/c1-37-23-10-9-18(16-24(23)38-2)11-13-30-28(36)26(34)22-8-5-15-32(22)25(33)17-31-27(35)20-12-14-29-21-7-4-3-6-19(20)21/h3-4,6-7,9-10,12,14,16,22H,5,8,11,13,15,17H2,1-2H3,(H,30,36)(H,31,35)/t22-/m0/s1Standard InChIKeyHPIBKLMNZIHAGI-QFIPXVFZSA-N

Source queries

FAPCHEMBL4878759ChEMBLUnknownIC50= 0.13 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-23308637
Database
ChEMBL
Source target ID
CHEMBL4683
UniProt accession
Q12884
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
23308637
Assay ID
CHEMBL4843582
Assay type
B
Assay description
Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
9.89
Document ID
CHEMBL4842347
Document year
2021
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCC(C)(C)OC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12Standard InChIInChI=1S/C24H28N4O6/c1-24(2,3)34-20(30)14-27-23(33)21(31)18-9-6-12-28(18)19(29)13-26-22(32)16-10-11-25-17-8-5-4-7-15(16)17/h4-5,7-8,10-11,18H,6,9,12-14H2,1-3H3,(H,26,32)(H,27,33)/t18-/m0/s1Standard InChIKeyRTTFNCLHEGUOEO-SFHVURJKSA-N

Source queries

METIncludes an intracellular catalytic domainCHEMBL5174958ChEMBLNot recordedIC50= 0.035 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-24687320
Database
ChEMBL
Source target ID
CHEMBL3717
UniProt accession
P08581
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
24687320
Assay ID
CHEMBL5104346
Assay type
B
Assay description
Inhibition of human recombinant c-MET in presence of ATP by HTRF assay
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
10.46
Document ID
CHEMBL5104091
Document year
2021
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESO=c1ccc(-c2cccnc2)nn1CC1CN(c2ncc(-c3cnn(C4CCNCC4)c3)cn2)CCO1Standard InChIInChI=1S/C26H29N9O2/c36-25-4-3-24(19-2-1-7-28-12-19)32-35(25)18-23-17-33(10-11-37-23)26-29-13-20(14-30-26)21-15-31-34(16-21)22-5-8-27-9-6-22/h1-4,7,12-16,22-23,27H,5-6,8-11,17-18H2Standard InChIKeyKCVROOBNYZLDFN-UHFFFAOYSA-N

Source queries

METIncludes an intracellular catalytic domainCHEMBL5184459ChEMBLNot recordedIC50= 0.019 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-24687321
Database
ChEMBL
Source target ID
CHEMBL3717
UniProt accession
P08581
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
24687321
Assay ID
CHEMBL5104346
Assay type
B
Assay description
Inhibition of human recombinant c-MET in presence of ATP by HTRF assay
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
10.72
Document ID
CHEMBL5104091
Document year
2021
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCn1cc(-c2ccc(=O)n(CC3CN(c4ncc(OCC5CCNCC5)cn4)CCO3)n2)cn1Standard InChIInChI=1S/C23H30N8O3/c1-29-13-18(10-27-29)21-2-3-22(32)31(28-21)15-20-14-30(8-9-33-20)23-25-11-19(12-26-23)34-16-17-4-6-24-7-5-17/h2-3,10-13,17,20,24H,4-9,14-16H2,1H3Standard InChIKeyNHZVEUDKERINQO-UHFFFAOYSA-N

Source queries

ERBB2Includes an intracellular catalytic domainCHEMBL5221067ChEMBLNot recordedIC50= 0.14 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-24962907
Database
ChEMBL
Source target ID
CHEMBL1824
UniProt accession
P04626
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
24962907
Assay ID
CHEMBL5216307
Assay type
B
Assay description
Inhibition of HER2 (unknown origin) incubated for 1 hr in presence of ATP by Kinase-Glo Plus luminescence kinase assay
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
9.85
Document ID
CHEMBL5214926
Document year
2022
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESN#Cc1c(NC(=O)CNc2n[nH]c3ncccc23)sc2c1CCCC2Standard InChIInChI=1S/C17H16N6OS/c18-8-12-10-4-1-2-6-13(10)25-17(12)21-14(24)9-20-16-11-5-3-7-19-15(11)22-23-16/h3,5,7H,1-2,4,6,9H2,(H,21,24)(H2,19,20,22,23)Standard InChIKeyIBVURLSKTNUMDI-UHFFFAOYSA-N

Source queries

ERBB2Includes an intracellular catalytic domainIMATINIBCHEMBL941ChEMBLSmall moleculeIC50= 0.06 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-24962908
Database
ChEMBL
Source target ID
CHEMBL1824
UniProt accession
P04626
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
24962908
Assay ID
CHEMBL5216307
Assay type
B
Assay description
Inhibition of HER2 (unknown origin) incubated for 1 hr in presence of ATP by Kinase-Glo Plus luminescence kinase assay
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
10.22
Document ID
CHEMBL5214926
Document year
2022
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1Standard InChIInChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)Standard InChIKeyKTUFNOKKBVMGRW-UHFFFAOYSA-N

Source queries

EGFRIncludes an intracellular catalytic domainMOBOCERTINIBCHEMBL4650319ChEMBLSmall moleculeIC50= 0.01 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-25098086
Database
ChEMBL
Source target ID
CHEMBL203
UniProt accession
P00533
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
25098086
Assay ID
CHEMBL5260456
Assay type
B
Assay description
Inhibition of EGFR L858R mutant (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 15 mins by HTRF assay
Assay variant accession
P00533
Assay mutation
L858R
pChEMBL value
11.00
Document ID
CHEMBL5257147
Document year
2023
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)CStandard InChIInChI=1S/C32H39N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36)Standard InChIKeyAZSRSNUQCUDCGG-UHFFFAOYSA-N

Source queries

METIncludes an intracellular catalytic domainCHEMBL3797911ChEMBLSmall moleculeIC50= 0.12 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-25106956
Database
ChEMBL
Source target ID
CHEMBL3717
UniProt accession
P08581
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
25106956
Assay ID
CHEMBL5263705
Assay type
B
Assay description
Inhibition of c-Met (unknown origin) using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
9.92
Document ID
CHEMBL5260829
Document year
2018
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCOc1ccc2c(OCc3nnc4ncc(-c5ccccc5)nn34)ccnc2c1Standard InChIInChI=1S/C21H16N6O2/c1-28-15-7-8-16-17(11-15)22-10-9-19(16)29-13-20-24-25-21-23-12-18(26-27(20)21)14-5-3-2-4-6-14/h2-12H,13H2,1H3Standard InChIKeyDYQKJQPOOQEANS-UHFFFAOYSA-N

Source queries

EPCAMCHEMBL5653589ChEMBLNot recordedKd= 0.472 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-26218781
Database
ChEMBL
Source target ID
CHEMBL3580493
UniProt accession
P16422
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
26218781
Assay ID
CHEMBL5651366
Assay type
B
Assay description
Binding affinity to human EPCAM incubated for 45 mins by Kinobead based pull down assay
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
9.33
Document ID
CHEMBL5649169
Document year
2018
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12Standard InChIInChI=1S/C26H20F3N7O/c1-15-8-9-16(25(37)31-19-7-3-6-18(12-19)26(27,28)29)11-21(15)32-23-20-14-36(2)35-24(20)34-22(33-23)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,31,37)(H,32,33,34,35)Standard InChIKeyMWKSRKSEWLRPBL-UHFFFAOYSA-N

Source queries

ERBB2Includes an intracellular catalytic domainCHEMBL5939267ChEMBLNot recordedIC50= 0.06 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-27038390
Database
ChEMBL
Source target ID
CHEMBL1824
UniProt accession
P04626
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
27038390
Assay ID
CHEMBL5731752
Assay type
B
Assay description
SKBR3 Cell Viability Assay for Antibody-Polymer-Drug Conjugates: PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega Corp). Cells were plated in black walled 96-well plate and allowed to adhere overnight at 37° C. in a humidified atmosphere of 5% CO2. SKBR3 and were plated at a density of 5,000 cells per well. The next day the medium was replaced with 50 μL fresh medium and 50 μL of 2× stocks of PBD compounds or antibody-PBD conjugate were added to appropriate wells, mixed and incubated for 72 h. CellTiter-Glo® reagent was added to the wells at room temperature and the luminescent signal was measured after 10 min using a SpectraMax M5 plate reader (Molecular Devices). Dose response curves were generated using SoftMax Pro software. IC50 values were determined from four-parameter curve fitting.
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
10.22
Document ID
CHEMBL5725954
Document year
2018
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)n5ccc6cc(N)ccc65)n(C)c4)n(C)c3)n1)N=C[C@@H]1Cc3ccccc3N1C2=OStandard InChIInChI=1S/C46H43N11O7/c1-53-23-29(18-36(53)43(59)49-30-19-37(54(2)24-30)46(62)56-14-13-27-16-28(47)11-12-34(27)56)50-44(60)42-52-40(25-55(42)3)51-41(58)10-7-15-64-39-21-33-32(20-38(39)63-4)45(61)57-31(22-48-33)17-26-8-5-6-9-35(26)57/h5-6,8-9,11-14,16,18-25,31H,7,10,15,17,47H2,1-4H3,(H,49,59)(H,50,60)(H,51,58)/t31-/m0/s1Standard InChIKeyGOCWFVHBXZZUFO-HKBQPEDESA-N

Source queries

ERBB2Includes an intracellular catalytic domainCHEMBL6019933ChEMBLNot recordedIC50= 0.09 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-27038405
Database
ChEMBL
Source target ID
CHEMBL1824
UniProt accession
P04626
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
27038405
Assay ID
CHEMBL5731752
Assay type
B
Assay description
SKBR3 Cell Viability Assay for Antibody-Polymer-Drug Conjugates: PBD compounds and conjugates thereof were evaluated for their antiproliferation properties in tumor cell lines in vitro using CellTiter-Glo (Promega Corp). Cells were plated in black walled 96-well plate and allowed to adhere overnight at 37° C. in a humidified atmosphere of 5% CO2. SKBR3 and were plated at a density of 5,000 cells per well. The next day the medium was replaced with 50 μL fresh medium and 50 μL of 2× stocks of PBD compounds or antibody-PBD conjugate were added to appropriate wells, mixed and incubated for 72 h. CellTiter-Glo® reagent was added to the wells at room temperature and the luminescent signal was measured after 10 min using a SpectraMax M5 plate reader (Molecular Devices). Dose response curves were generated using SoftMax Pro software. IC50 values were determined from four-parameter curve fitting.
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
10.05
Document ID
CHEMBL5725954
Document year
2018
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESC=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)n7ncc8cc(N)ccc87)n(C)c6)n(C)c5)n4)c(OC)cc3C(=O)N2C1Standard InChIInChI=1S/C42H42N12O7/c1-23-11-28-18-44-30-16-35(34(60-5)15-29(30)41(58)53(28)19-23)61-10-6-7-37(55)48-36-22-52(4)38(49-36)40(57)47-26-13-32(50(2)20-26)39(56)46-27-14-33(51(3)21-27)42(59)54-31-9-8-25(43)12-24(31)17-45-54/h8-9,12-18,20-22,28H,1,6-7,10-11,19,43H2,2-5H3,(H,46,56)(H,47,57)(H,48,55)/t28-/m0/s1Standard InChIKeyWADINQPENZTYJF-NDEPHWFRSA-N

Source queries

EGFRIncludes an intracellular catalytic domainCHEMBL5746224ChEMBLNot recordedIC50= 0.017 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-28394585
Database
ChEMBL
Source target ID
CHEMBL203
UniProt accession
P00533
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
28394585
Assay ID
CHEMBL5736969
Assay type
B
Assay description
Kinase Assay: Buffer formulation: a buffer consisted of 50 mM HEPES (pH 7.5), 0.01% BSA, 5 mM MgCl2, 0.1 mM Orthovanadate. After the buffer was formulated, an enzyme and a substrate were mixed with pre-diluted compounds of varying concentrations, and placed at room temperature for 15 minutes. The reaction was initiated by adding ATP and incubated at room temperature for 60 minutes (wherein negative and positive controls were set up). The 10 μL reaction system consisted of a 2.5 μL compound, a 5 μL mixture of enzyme and substrate, and 2.5 μL ATP. After the reaction was complete, antibodies were added to test, the detection was performed with Evnvision after incubation at room temperature for 60 minutes, and data were collected. Data analysis and simulation were performed using XLfit5 software.
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
10.77
Document ID
CHEMBL5728542
Document year
2021
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCN1CCC2(CC1)CN(c1ccc3ncnc(Nc4cccc(Cl)c4F)c3c1)C(=O)O2Standard InChIInChI=1S/C22H21ClFN5O2/c1-28-9-7-22(8-10-28)12-29(21(30)31-22)14-5-6-17-15(11-14)20(26-13-25-17)27-18-4-2-3-16(23)19(18)24/h2-6,11,13H,7-10,12H2,1H3,(H,25,26,27)Standard InChIKeyPSYAFMNESHTJGR-UHFFFAOYSA-N

Source queries

EGFRIncludes an intracellular catalytic domainCHEMBL5790648ChEMBLNot recordedIC50= 0.016 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-28394591
Database
ChEMBL
Source target ID
CHEMBL203
UniProt accession
P00533
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
28394591
Assay ID
CHEMBL5736969
Assay type
B
Assay description
Kinase Assay: Buffer formulation: a buffer consisted of 50 mM HEPES (pH 7.5), 0.01% BSA, 5 mM MgCl2, 0.1 mM Orthovanadate. After the buffer was formulated, an enzyme and a substrate were mixed with pre-diluted compounds of varying concentrations, and placed at room temperature for 15 minutes. The reaction was initiated by adding ATP and incubated at room temperature for 60 minutes (wherein negative and positive controls were set up). The 10 μL reaction system consisted of a 2.5 μL compound, a 5 μL mixture of enzyme and substrate, and 2.5 μL ATP. After the reaction was complete, antibodies were added to test, the detection was performed with Evnvision after incubation at room temperature for 60 minutes, and data were collected. Data analysis and simulation were performed using XLfit5 software.
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
10.80
Document ID
CHEMBL5728542
Document year
2021
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1N1CC2(CN(C)C2)OC1=OStandard InChIInChI=1S/C21H19ClFN5O3/c1-27-8-21(9-27)10-28(20(29)31-21)16-6-12-15(7-17(16)30-2)24-11-25-19(12)26-14-5-3-4-13(22)18(14)23/h3-7,11H,8-10H2,1-2H3,(H,24,25,26)Standard InChIKeyDZHGHOYCGHZFFE-UHFFFAOYSA-N

Source queries

NT5ECHEMBL5431118ChEMBLNot recordedIC50= 0.013 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-28697858
Database
ChEMBL
Source target ID
CHEMBL5957
UniProt accession
P21589
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
28697858
Assay ID
CHEMBL5738091
Assay type
B
Assay description
Enzyme Activity In Vitro Assay: I. Experimental Materials and Equipment1. Malachite green phosphate detection kit (R & D Systems, Cat #, DY996)2. Recombinant human 5′-nucleotidase (CD73) (R & D Systems, Cat #, 5795-EN)3. HEPES buffer (Gibco, Cat #, 15630-080)4. CMP (Sigma, Cat #, C1006)5. DMSO (Fisher Chemical, Cat #, D128-1)6. NaCl 5M (Boston Bioproducts, Cat #, BM-244)7.384-well plate (Fisher, Cat #, 5795-EN)8. TECAN plate reader (TECAN)II. Experimental ProcedureCompounds are first dissolved in DMSO to 10 mM as a stock solution. When determining the IC50 of the compound, prepare 3-fold serial dilutions with a highest concentration of 125 μM for a total of 12 concentration points and ensure each dilution containing equal amount of DMSO. In each well of 384-well plate, 0.34 nM of recombinant human 5′-nucleotidase (CD73) was pre-incubated at 37° C. for 2 hours with the compounds tested in assay buffer containing 20 mM HEPES buffer (pH 7.4), 137 mM NaCl, 0.001% Tween 20. The final reaction volume of the reaction in each well was 12 μL. The highest concentration of compound was 125 μM and the DMSO concentration was 1.25%. After pre-incubation, 3 μL of CMP dissolved in assay buffer was added to each reaction. The final CMP concentration was 45 μM. The reaction was incubated at 37° C. for 15 minutes. Then 3 μL of Malachite Green Reagent A was added to each reaction. Spin the plate briefly in centrifuge for 30 seconds. After incubation for additional 10 minutes at room temperature, 3 μL of malachite green Reagent B was added to each reaction. Spin the plate briefly in centrifuge for 30 seconds. After 20 minutes of incubation at room temperature, the signal was read on a TECAN reader at OD620.
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
10.89
Document ID
CHEMBL5729111
Document year
2022
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccccc65)C4)nc(Cl)nc32)[C@H](O)[C@@H]1OStandard InChIInChI=1S/C22H25ClN5O7P/c23-21-25-18(27-9-22(10-27)6-5-12-3-1-2-4-14(12)22)13-7-24-28(19(13)26-21)20-17(30)16(29)15(35-20)8-34-11-36(31,32)33/h1-4,7,15-17,20,29-30H,5-6,8-11H2,(H2,31,32,33)/t15-,16-,17-,20-/m1/s1Standard InChIKeyNAHILNAHEKBGES-WOCWXWTJSA-N

Source queries

ERBB2Includes an intracellular catalytic domainCHEMBL6132997ChEMBLNot recordedIC50= 0.04 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-29092486
Database
ChEMBL
Source target ID
CHEMBL1824
UniProt accession
P04626
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
29092486
Assay ID
CHEMBL6083475
Assay type
B
Assay description
Inhibition of HER2 (unknown origin)
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
10.40
Document ID
CHEMBL6083185
Document year
2024
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCOc1cc2c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)ncnc2cc1OCCCN1CCN(CCCCCCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1Standard InChIInChI=1S/C49H55N11O7/c1-32-25-34(10-13-41(32)67-35-15-19-59-44(27-35)52-31-54-59)55-46-38-28-42(65-2)43(29-39(38)51-30-53-46)66-24-8-18-58-22-20-57(21-23-58)17-7-5-3-4-6-16-50-33-9-11-36-37(26-33)49(64)60(48(36)63)40-12-14-45(61)56-47(40)62/h9-11,13,15,19,25-31,40,50H,3-8,12,14,16-18,20-24H2,1-2H3,(H,51,53,55)(H,56,61,62)Standard InChIKeyIQCKLHMMRZVWLF-UHFFFAOYSA-N

Source queries

FAPCHEMBL6147832ChEMBLNot recordedKi= 0.11 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-29108075
Database
ChEMBL
Source target ID
CHEMBL4683
UniProt accession
Q12884
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
29108075
Assay ID
CHEMBL6087936
Assay type
B
Assay description
Inhibition of recombinant human FAP extracted from S2 cells immobilized on plate surface using specific antibody assessed as inhibition constant measured after 2 hrs incubation by DNA-linked Inhibitor Antibody Assay (DIANA)
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
9.96
Document ID
CHEMBL6087393
Document year
2024
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCOc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccc(OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])cc23)cc1OCStandard InChIInChI=1S/C48H68N8O16/c1-62-42-8-5-36(32-43(42)63-2)34-52-48(61)46(59)41-4-3-14-56(41)45(58)35-53-47(60)38-9-11-50-40-7-6-37(33-39(38)40)72-17-12-51-44(57)10-15-64-18-20-66-22-24-68-26-28-70-30-31-71-29-27-69-25-23-67-21-19-65-16-13-54-55-49/h5-9,11,32-33,41H,3-4,10,12-31,34-35H2,1-2H3,(H,51,57)(H,52,61)(H,53,60)/t41-/m0/s1Standard InChIKeyJZWUOXYHHOXDSG-RWYGWLOXSA-N

Source queries

EGFRIncludes an intracellular catalytic domainCHEMBL5270693ChEMBLNot recordedIC50= 0.01 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-29113767
Database
ChEMBL
Source target ID
CHEMBL203
UniProt accession
P00533
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
29113767
Assay ID
CHEMBL6089387
Assay type
B
Assay description
Inhibition of wild type EGFR (unknown origin)
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
11.00
Document ID
CHEMBL6087440
Document year
2025
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCOc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(C(=O)Oc2ccccc2)c(-c2c[nH]c3ccccc23)n1Standard InChIInChI=1S/C33H34N6O3/c1-38(2)22-15-17-39(18-16-22)23-13-14-29(30(19-23)41-3)36-33-35-21-27(32(40)42-24-9-5-4-6-10-24)31(37-33)26-20-34-28-12-8-7-11-25(26)28/h4-14,19-22,34H,15-18H2,1-3H3,(H,35,36,37)Standard InChIKeyPTQTXSUYGYJJKM-UHFFFAOYSA-N

Source queries

NT5ECHEMBL6162112ChEMBLNot recordedIC50= 0.02 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-29220906
Database
ChEMBL
Source target ID
CHEMBL5957
UniProt accession
P21589
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
29220906
Assay ID
CHEMBL6125220
Assay type
B
Assay description
Inhibition of recombinant human CD73 preincubated for 15 mins followed by AMP addition measured after 10 mins by LC/MS analysis
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
10.70
Document ID
CHEMBL6121027
Document year
2025
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCn1nc(O[C@H](c2ccnc(OCC(F)(F)F)c2)C(F)F)c2cc(-c3n[nH]c(=O)[nH]c3=O)nnc21Standard InChIInChI=1S/C18H13F5N8O4/c1-31-14-8(5-9(26-28-14)11-15(32)25-17(33)29-27-11)16(30-31)35-12(13(19)20)7-2-3-24-10(4-7)34-6-18(21,22)23/h2-5,12-13H,6H2,1H3,(H2,25,29,32,33)/t12-/m1/s1Standard InChIKeyBMQDPHODVMANDJ-GFCCVEGCSA-N

Source queries

NT5ECHEMBL6152291ChEMBLNot recordedIC50= 0.02 nMAssay site not localized
Assay and sources
Interaction ID
KCI-CHEMBL-29220907
Database
ChEMBL
Source target ID
CHEMBL5957
UniProt accession
P21589
Target resolution
exact-human-single-protein-accession
Evidence class
measured-binding-database-record
Activity ID
29220907
Assay ID
CHEMBL6125220
Assay type
B
Assay description
Inhibition of recombinant human CD73 preincubated for 15 mins followed by AMP addition measured after 10 mins by LC/MS analysis
Assay variant accession
Not recorded
Assay mutation
Not recorded
pChEMBL value
10.70
Document ID
CHEMBL6121027
Document year
2025
Site interpretation
The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.
Matched actionable site IDs
None recorded
Record interpretation
measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy

Source compound notation

Canonical SMILESCn1nc(O[C@H](c2ccnc(OCC(F)F)c2)C(F)F)c2cc(-c3n[nH]c(=O)[nH]c3=O)nnc21Standard InChIInChI=1S/C18H14F4N8O4/c1-30-15-8(5-9(25-27-15)12-16(31)24-18(32)28-26-12)17(29-30)34-13(14(21)22)7-2-3-23-11(4-7)33-6-10(19)20/h2-5,10,13-14H,6H2,1H3,(H2,24,28,31,32)/t13-/m1/s1Standard InChIKeyBXKYIBVFYXIQHU-CYBMUJFWSA-N

Source queries

Full measured-interaction collection

Chemical structures and notation

Drawings use the source SMILES or InChI. Download the exact notation or the derived 2D structure.
MoleculeStructure and downloads
CurcuminNP001
Chemical structure of Curcumin, NP001
Curcumin · NP001. 2D drawing of the source chemical form.

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Source SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O

Source InChI

InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
trans-ResveratrolNP002
Chemical structure of trans-Resveratrol, NP002
trans-Resveratrol · NP002. 2D drawing of the source chemical form.

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Source SMILES

C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O

Source InChI

InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
PterostilbeneNP003
Chemical structure of Pterostilbene, NP003
Pterostilbene · NP003. 2D drawing of the source chemical form.

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Source SMILES

COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)O)OC

Source InChI

InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+
QuercetinNP004
Chemical structure of Quercetin, NP004
Quercetin · NP004. 2D drawing of the source chemical form.

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Source SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O

Source InChI

InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
LuteolinNP005
Chemical structure of Luteolin, NP005
Luteolin · NP005. 2D drawing of the source chemical form.

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Source SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O

Source InChI

InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
ApigeninNP006
Chemical structure of Apigenin, NP006
Apigenin · NP006. 2D drawing of the source chemical form.

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Source SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O

Source InChI

InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
KaempferolNP007
Chemical structure of Kaempferol, NP007
Kaempferol · NP007. 2D drawing of the source chemical form.

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Source SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O

Source InChI

InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
FisetinNP008
Chemical structure of Fisetin, NP008
Fisetin · NP008. 2D drawing of the source chemical form.

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Source SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O

Source InChI

InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
GenisteinNP009
Chemical structure of Genistein, NP009
Genistein · NP009. 2D drawing of the source chemical form.

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Source SMILES

C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O

Source InChI

InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
(2S)-NaringeninNP010
Chemical structure of (2S)-Naringenin, NP010
(2S)-Naringenin · NP010. 2D drawing of the source chemical form.

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Source SMILES

C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O

Source InChI

InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
(−)-Epigallocatechin-3-gallateNP011
Chemical structure of (−)-Epigallocatechin-3-gallate, NP011
(−)-Epigallocatechin-3-gallate · NP011. 2D drawing of the source chemical form.

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Source SMILES

C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

Source InChI

InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
Ellagic acidNP012
Chemical structure of Ellagic acid, NP012
Ellagic acid · NP012. 2D drawing of the source chemical form.

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Source SMILES

C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O

Source InChI

InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
Berberine cationNP013
Chemical structure of Berberine cation, NP013
Berberine cation · NP013. 2D drawing of the source chemical form.

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Source SMILES

COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC

Source InChI

InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
BaicaleinNP014
Chemical structure of Baicalein, NP014
Baicalein · NP014. 2D drawing of the source chemical form.

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Source SMILES

C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O

Source InChI

InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
HonokiolNP015
Chemical structure of Honokiol, NP015
Honokiol · NP015. 2D drawing of the source chemical form.

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Source SMILES

C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C

Source InChI

InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2
EmodinNP016
Chemical structure of Emodin, NP016
Emodin · NP016. 2D drawing of the source chemical form.

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Source SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O

Source InChI

InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
ThymoquinoneNP017
Chemical structure of Thymoquinone, NP017
Thymoquinone · NP017. 2D drawing of the source chemical form.

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Source SMILES

CC1=CC(=O)C(=CC1=O)C(C)C

Source InChI

InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3
Sulforaphane (stereochemistry unspecified)NP018
Chemical structure of Sulforaphane (stereochemistry unspecified), NP018
Sulforaphane (stereochemistry unspecified) · NP018. 2D drawing of the source chemical form.

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Source SMILES

CS(=O)CCCCN=C=S

Source InChI

InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
Ursolic acidNP019
Chemical structure of Ursolic acid, NP019
Ursolic acid · NP019. 2D drawing of the source chemical form.

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Source SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O

Source InChI

InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
Oleanolic acidNP020
Chemical structure of Oleanolic acid, NP020
Oleanolic acid · NP020. 2D drawing of the source chemical form.

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Source SMILES

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O

Source InChI

InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
Withaferin ANP021
Chemical structure of Withaferin A, NP021
Withaferin A · NP021. 2D drawing of the source chemical form.

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Source SMILES

CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO

Source InChI

InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1
CelastrolNP022
Chemical structure of Celastrol, NP022
Celastrol · NP022. 2D drawing of the source chemical form.

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Source SMILES

CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)O

Source InChI

InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
ArtemisininNP023
Chemical structure of Artemisinin, NP023
Artemisinin · NP023. 2D drawing of the source chemical form.

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Source SMILES

C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C

Source InChI

InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1
ParthenolideNP024
Chemical structure of Parthenolide, NP024
Parthenolide · NP024. 2D drawing of the source chemical form.

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Source SMILES

C/C/1=C\CC[C@@]2([C@@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C

Source InChI

InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13-,15+/m0/s1
AdenosineRF001
Chemical structure of Adenosine, RF001
Adenosine · RF001. 2D drawing of the source chemical form.

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Source SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N

Source InChI

InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
Adenosine 5′-monophosphate (free acid)RF002
Chemical structure of Adenosine 5′-monophosphate (free acid), RF002
Adenosine 5′-monophosphate (free acid) · RF002. 2D drawing of the source chemical form.

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Source SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N

Source InChI

InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Adenosine 5′-diphosphate (free acid)RF003
Chemical structure of Adenosine 5′-diphosphate (free acid), RF003
Adenosine 5′-diphosphate (free acid) · RF003. 2D drawing of the source chemical form.

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Source SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N

Source InChI

InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Adenosine 5′-triphosphate (free acid)RF004
Chemical structure of Adenosine 5′-triphosphate (free acid), RF004
Adenosine 5′-triphosphate (free acid) · RF004. 2D drawing of the source chemical form.

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Source SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N

Source InChI

InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
2′3′-cGAMPRF005
Chemical structure of 2′3′-cGAMP, RF005
2′3′-cGAMP · RF005. 2D drawing of the source chemical form.

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Source SMILES

C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)O)O)O

Source InChI

InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
Adenosine 5′-(α,β-methylene)diphosphate monosodium saltRF006
Chemical structure of Adenosine 5′-(α,β-methylene)diphosphate monosodium salt, RF006
Adenosine 5′-(α,β-methylene)diphosphate monosodium salt · RF006. 2D drawing of the source chemical form.

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Source SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)[O-])O)O)O)N.[Na+]

Source InChI

InChI=1S/C11H17N5O9P2.Na/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21;/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21);/q;+1/p-1/t5-,7-,8-,11-;/m1./s1
QuemliclustatRF007
Chemical structure of Quemliclustat, RF007
Quemliclustat · RF007. 2D drawing of the source chemical form.

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Source SMILES

C[C@@H](C1=CC=CC=C1F)NC2=CC(=NC3=C2C=NN3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O)O)Cl

Source InChI

InChI=1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1
AcetazolamideRF008
Chemical structure of Acetazolamide, RF008
Acetazolamide · RF008. 2D drawing of the source chemical form.

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Source SMILES

CC(=O)NC1=NN=C(S1)S(=O)(=O)N

Source InChI

InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
SLC-0111RF009
Chemical structure of SLC-0111, RF009
SLC-0111 · RF009. 2D drawing of the source chemical form.

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Source SMILES

C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)S(=O)(=O)N)F

Source InChI

InChI=1S/C13H12FN3O3S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
MarimastatRF010
Chemical structure of Marimastat, RF010
Marimastat · RF010. 2D drawing of the source chemical form.

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Source SMILES

CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C

Source InChI

InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
BatimastatRF011
Chemical structure of Batimastat, RF011
Batimastat · RF011. 2D drawing of the source chemical form.

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Source SMILES

CC(C)C[C@H]([C@H](CSC1=CC=CS1)C(=O)NO)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC

Source InChI

InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1
IlomastatRF012
Chemical structure of Ilomastat, RF012
Ilomastat · RF012. 2D drawing of the source chemical form.

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Source SMILES

CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NC

Source InChI

InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
CilengitideRF013
Chemical structure of Cilengitide, RF013
Cilengitide · RF013. 2D drawing of the source chemical form.

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Source SMILES

CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1C)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N

Source InChI

InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1
TirofibanRF014
Chemical structure of Tirofiban, RF014
Tirofiban · RF014. 2D drawing of the source chemical form.

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Source SMILES

CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O

Source InChI

InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
EptifibatideRF015
Chemical structure of Eptifibatide, RF015
Eptifibatide · RF015. 2D drawing of the source chemical form.

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Source SMILES

C1C[C@H]2C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(N)N)C(=O)N

Source InChI

InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)/t22-,23-,24-,25-,26-/m0/s1
BMS-202RF016
Chemical structure of BMS-202, RF016
BMS-202 · RF016. 2D drawing of the source chemical form.

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Source SMILES

CC1=C(C=CC=C1C2=CC=CC=C2)COC3=NC(=C(C=C3)CNCCNC(=O)C)OC

Source InChI

InChI=1S/C25H29N3O3/c1-18-22(10-7-11-23(18)20-8-5-4-6-9-20)17-31-24-13-12-21(25(28-24)30-3)16-26-14-15-27-19(2)29/h4-13,26H,14-17H2,1-3H3,(H,27,29)
TalabostatRF017
Chemical structure of Talabostat, RF017
Talabostat · RF017. 2D drawing of the source chemical form.

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Source SMILES

B([C@@H]1CCCN1C(=O)[C@H](C(C)C)N)(O)O

Source InChI

InChI=1S/C9H19BN2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8,14-15H,3-5,11H2,1-2H3/t7-,8-/m0/s1
CD38 inhibitor 78c (series identity unresolved)RF018

This record has no source SMILES or InChI.

CD38 inhibitor 78c (series identity unresolved) · RF018

Source record · Drawing details

CD73 compound 21 (PDB CCD A1JCG)RF019
Chemical structure of CD73 compound 21 (PDB CCD A1JCG), RF019
CD73 compound 21 (PDB CCD A1JCG) · RF019. 2D drawing of the source chemical form.

Available in local report · Download InChI · Download 2D SDF · Download SVG · Source record · Drawing details

View chemical notation

Source SMILES

C1CCC(C1)NC2=C3C=NN(C3=NC(=N2)Cl)[C@H]4[C@@H]([C@@H]([C@H](O4)CO[C@@](CC5=NNN=N5)(CO)P(=O)(O)O)O)O

Source InChI

InChI=1S/C19H27ClN9O8P/c20-18-23-15(22-9-3-1-2-4-9)10-6-21-29(16(10)24-18)17-14(32)13(31)11(37-17)7-36-19(8-30,38(33,34)35)5-12-25-27-28-26-12/h6,9,11,13-14,17,30-32H,1-5,7-8H2,(H,22,23,24)(H2,33,34,35)(H,25,26,27,28)/t11-,13-,14-,17-,19-/m1/s1
LinagliptinRF020
Chemical structure of Linagliptin, RF020
Linagliptin · RF020. 2D drawing of the source chemical form.

Available in local report · Download InChI · Download 2D SDF · Download SVG · Source record · Drawing details

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Source SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C

Source InChI

InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1

Library members

Library members are shown before any target assignment. Structure strings are previews; complete records are in JSON.
MoleculeStable IDCategoryFormat / classIdentityIdentity / provenanceStructure string previewChemistry flagsPreparationStructure downloadsKnown refsLookup intents
CurcuminNP001Natural productpolyphenolresolvedsource: natural-product-collection; PubChem: 969516; refs: sourceCOC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)Oassay-interference-review, tautomer-review, aggregation-reviewunprepared-source-recordDownload np001-cid-969516-properties.json00
trans-ResveratrolNP002Natural productstilbenoidresolvedsource: natural-product-collection; PubChem: 445154; refs: sourceC1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)Ostereochemistry-review, assay-interference-reviewunprepared-source-recordDownload np002-cid-445154-properties.json00
PterostilbeneNP003Natural productstilbenoidresolvedsource: natural-product-collection; PubChem: 5281727; refs: sourceCOC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)O)OCstereochemistry-reviewunprepared-source-recordDownload np003-cid-5281727-properties.json00
QuercetinNP004Natural productflavonolresolvedsource: natural-product-collection; PubChem: 5280343; refs: sourceC1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)Opolyphenol, metal-chelation-review, assay-interference-reviewunprepared-source-recordDownload np004-cid-5280343-properties.json00
LuteolinNP005Natural productflavoneresolvedsource: natural-product-collection; PubChem: 5280445; refs: sourceC1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)Opolyphenol, assay-interference-reviewunprepared-source-recordDownload np005-cid-5280445-properties.json00
ApigeninNP006Natural productflavoneresolvedsource: natural-product-collection; PubChem: 5280443; refs: sourceC1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)Opolyphenolunprepared-source-recordDownload np006-cid-5280443-properties.json00
KaempferolNP007Natural productflavonolresolvedsource: natural-product-collection; PubChem: 5280863; refs: sourceC1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)Opolyphenol, metal-chelation-reviewunprepared-source-recordDownload np007-cid-5280863-properties.json00
FisetinNP008Natural productflavonolresolvedsource: natural-product-collection; PubChem: 5281614; refs: sourceC1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)Opolyphenolunprepared-source-recordDownload np008-cid-5281614-properties.json00
GenisteinNP009Natural productisoflavoneresolvedsource: natural-product-collection; PubChem: 5280961; refs: sourceC1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)ONot recordedunprepared-source-recordDownload np009-cid-5280961-properties.json00
(2S)-NaringeninNP010Natural productflavanoneresolvedsource: natural-product-collection; PubChem: 439246; refs: sourceC1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)Ostereochemistry-reviewunprepared-source-recordDownload np010-cid-439246-properties.json00
(−)-Epigallocatechin-3-gallateNP011Natural productcatechinresolvedsource: natural-product-collection; PubChem: 65064; aliases: EGCG; refs: sourceC1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C…stereochemistry-review, oxidation-review, aggregation-review, assay-interference-reviewunprepared-source-recordDownload np011-cid-65064-properties.json00
Ellagic acidNP012Natural productpolyphenolresolvedsource: natural-product-collection; PubChem: 5281855; refs: sourceC1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)Olow-solubility-review, assay-interference-reviewunprepared-source-recordDownload np012-cid-5281855-properties.json00
Berberine cationNP013Natural productisoquinoline-alkaloidresolvedsource: natural-product-collection; PubChem: 2353; refs: sourceCOC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OCpermanent-cation-reviewunprepared-source-recordDownload np013-cid-2353-properties.json00
BaicaleinNP014Natural productflavoneresolvedsource: natural-product-collection; PubChem: 5281605; refs: sourceC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)Opolyphenolunprepared-source-recordDownload np014-cid-5281605-properties.json00
HonokiolNP015Natural productneolignanresolvedsource: natural-product-collection; PubChem: 72303; refs: sourceC=CCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=Clow-solubility-reviewunprepared-source-recordDownload np015-cid-72303-properties.json00
EmodinNP016Natural productanthraquinoneresolvedsource: natural-product-collection; PubChem: 3220; refs: sourceCC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)Oquinone-reactivity-reviewunprepared-source-recordDownload np016-cid-3220-properties.json00
ThymoquinoneNP017Natural productquinoneresolvedsource: natural-product-collection; PubChem: 10281; refs: sourceCC1=CC(=O)C(=CC1=O)C(C)Celectrophile-reviewunprepared-source-recordDownload np017-cid-10281-properties.json00
Sulforaphane (stereochemistry unspecified)NP018Natural productisothiocyanateresolvedsource: natural-product-collection; PubChem: 5350; refs: sourceCS(=O)CCCCN=C=Scovalent-reactivity-review, stereochemistry-reviewunprepared-source-recordDownload np018-cid-5350-properties.json00
Ursolic acidNP019Natural productpentacyclic-triterpenoidresolvedsource: natural-product-collection; PubChem: 64945; refs: sourceC[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C…ionization-review, low-solubility-reviewunprepared-source-recordDownload np019-cid-64945-properties.json00
Oleanolic acidNP020Natural productpentacyclic-triterpenoidresolvedsource: natural-product-collection; PubChem: 10494; refs: sourceC[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC…ionization-review, low-solubility-reviewunprepared-source-recordDownload np020-cid-10494-properties.json00
Withaferin ANP021Natural productwithanolideresolvedsource: natural-product-collection; PubChem: 265237; refs: sourceCC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C…electrophile-review, stereochemistry-reviewunprepared-source-recordDownload np021-cid-265237-properties.json00
CelastrolNP022Natural productquinone-methide-triterpenoidresolvedsource: natural-product-collection; PubChem: 122724; refs: sourceCC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5…covalent-reactivity-review, aggregation-reviewunprepared-source-recordDownload np022-cid-122724-properties.json00
ArtemisininNP023Natural productsesquiterpene-lactoneresolvedsource: natural-product-collection; PubChem: 68827; refs: sourceC[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)Cperoxide-review, stereochemistry-reviewunprepared-source-recordDownload np023-cid-68827-properties.json00
ParthenolideNP024Natural productsesquiterpene-lactoneresolvedsource: natural-product-collection; PubChem: 6473881; refs: sourceC/C/1=C\CC[C@@]2([C@@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)Ccovalent-reactivity-review, stereochemistry-reviewunprepared-source-recordDownload np024-cid-6473881-properties.json00
AdenosineRF001Reference ligandnucleosideresolvedsource: curated-known-interactor-candidate; PubChem: 60961; refs: sourceC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NNot recordedunprepared-source-recordDownload rf001-cid-60961-properties.json01
Adenosine 5′-monophosphate (free acid)RF002Reference ligandnucleotideresolvedsource: curated-known-interactor-candidate; PubChem: 6083; refs: sourceC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NNot recordedunprepared-source-recordDownload rf002-cid-6083-properties.json02
Adenosine 5′-diphosphate (free acid)RF003Reference ligandnucleotideresolvedsource: curated-known-interactor-candidate; PubChem: 6022; refs: sourceC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O…Not recordedunprepared-source-recordDownload rf003-cid-6022-properties.json01
Adenosine 5′-triphosphate (free acid)RF004Reference ligandnucleotideresolvedsource: curated-known-interactor-candidate; PubChem: 5957; refs: sourceC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O…Not recordedunprepared-source-recordDownload rf004-cid-5957-properties.json02
2′3′-cGAMPRF005Reference ligandcyclic-dinucleotideresolvedsource: curated-known-interactor-candidate; PubChem: 135564529; refs: sourceC1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)OP(=O)(OC[C@@H]5…Not recordedunprepared-source-recordDownload rf005-cid-135564529-properties.json01
Adenosine 5′-(α,β-methylene)diphosphate monosodium saltRF006Reference ligandnucleotide-analogueresolvedsource: curated-known-interactor-candidate; PubChem: 71299735; aliases: APCP, AMPCP; refs: sourceC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)[…Not recordedunprepared-source-recordDownload rf006-cid-71299735-properties.json01
QuemliclustatRF007Reference ligandsmall-moleculeresolvedsource: curated-known-interactor-candidate; PubChem: 130205852; refs: sourceC[C@@H](C1=CC=CC=C1F)NC2=CC(=NC3=C2C=NN3[C@H]4[C@@H]([C@@H]([C@H](O4)…Not recordedunprepared-source-recordDownload rf007-cid-130205852-properties.json11
AcetazolamideRF008Reference ligandsulfonamideresolvedsource: curated-known-interactor-candidate; PubChem: 1986; refs: sourceCC(=O)NC1=NN=C(S1)S(=O)(=O)NNot recordedunprepared-source-recordDownload rf008-cid-1986-properties.json01
SLC-0111RF009Reference ligandsulfonamideresolvedsource: curated-known-interactor-candidate; PubChem: 310360; refs: sourceC1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)S(=O)(=O)N)FNot recordedunprepared-source-recordDownload rf009-cid-310360-properties.json01
MarimastatRF010Reference ligandhydroxamateresolvedsource: curated-known-interactor-candidate; PubChem: 119031; refs: sourceCC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@H](C(=O)NC)C(C)(C)CNot recordedunprepared-source-recordDownload rf010-cid-119031-properties.json02
BatimastatRF011Reference ligandhydroxamateresolvedsource: curated-known-interactor-candidate; PubChem: 5362422; refs: sourceCC(C)C[C@H]([C@H](CSC1=CC=CS1)C(=O)NO)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NCNot recordedunprepared-source-recordDownload rf011-cid-5362422-properties.json02
IlomastatRF012Reference ligandhydroxamateresolvedsource: curated-known-interactor-candidate; PubChem: 132519; refs: sourceCC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NCNot recordedunprepared-source-recordDownload rf012-cid-132519-properties.json02
CilengitideRF013Reference ligandcyclic-peptideresolvedsource: curated-known-interactor-candidate; PubChem: 176873; refs: sourceCC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1C)CC2=C…Not recordedunprepared-source-recordDownload rf013-cid-176873-properties.json02
TirofibanRF014Reference ligandsmall-moleculeresolvedsource: curated-known-interactor-candidate; PubChem: 60947; refs: sourceCCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)ONot recordedunprepared-source-recordDownload rf014-cid-60947-properties.json01
EptifibatideRF015Reference ligandcyclic-peptideresolvedsource: curated-known-interactor-candidate; PubChem: 448812; refs: sourceC1C[C@H]2C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]…Not recordedunprepared-source-recordDownload rf015-cid-448812-properties.json01
BMS-202RF016Reference ligandsmall-moleculeresolvedsource: curated-known-interactor-candidate; PubChem: 117951478; refs: sourceCC1=C(C=CC=C1C2=CC=CC=C2)COC3=NC(=C(C=C3)CNCCNC(=O)C)OCNot recordedunprepared-source-recordDownload rf016-cid-117951478-properties.json01
TalabostatRF017Reference ligandsmall-moleculeresolvedsource: curated-known-interactor-candidate; PubChem: 6918572; refs: sourceB([C@@H]1CCCN1C(=O)[C@H](C(C)C)N)(O)ONot recordedunprepared-source-recordDownload rf017-cid-6918572-properties.json01
CD38 inhibitor 78c (series identity unresolved)RF018Reference ligandsmall-moleculeunresolvedsource: curated-known-interactor-candidateNot recordedNot recordedNot recordedDownload rf018-description-probe.json01
CD73 compound 21 (PDB CCD A1JCG)RF019Reference ligandnucleotide-analogueresolvedsource: curated-known-interactor-candidate; PubChem: 148981648; refs: sourceC1CCC(C1)NC2=C3C=NN(C3=NC(=N2)Cl)[C@H]4[C@@H]([C@@H]([C@H](O4)CO[C@@]…Not recordedunprepared-source-recordDownload rf019-cid-148981648-properties.json11
LinagliptinRF020Reference ligandxanthine-derivativeresolvedsource: curated-known-interactor-candidate; PubChem: 10096344; refs: sourceCC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)CNot recordedunprepared-source-recordDownload rf020-cid-10096344-properties.json11

Known interaction references

Source-backed interaction references only. These rows are separate from prospective screening.
MoleculeStable IDKnown target(s)Interaction reference(s)Claim
QuemliclustatRF007T-ENSG00000135318sourcesource-backed known interaction
CD73 compound 21 (PDB CCD A1JCG)RF019T-ENSG00000135318sourcesource-backed known interaction
LinagliptinRF020T-ENSG00000078098sourcesource-backed known interaction

Portable molecule data

Identity fields, aliases, identifiers, structure strings, preparation flags, source references, and local artifacts are included in the exports.

Downloads:Molecule library JSONMolecule library CSVScreening results JSONScreening results CSV

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