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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_type":"B","assay_variant_accession":null,"assay_variant_mutation":null,"document_chembl_id":"CHEMBL3639266","document_year":2015,"pchembl_value":"10.00","relation":"=","type":"Ki","units":"nM","value":"0.1"},"molecule":{"canonical_smiles":"Fc1cc(F)cc(-c2ccc3nnc(CNc4ccnc5cc(OCCn6cncn6)cnc45)n3n2)c1","molecule_type":"Small molecule","preferred_name":null,"source_molecule_id":"CHEMBL3668200","standard_inchi":"InChI=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_inchi_key":"YWAKXUWRHLXYJM-UHFFFAOYSA-N"},"query_ids":["CH-TARGET-P08581","CH-ACT-CHEMBL3717","CH-MOL-CHEMBL3668200"],"source":"ChEMBL","source_target_id":"CHEMBL3717","target_id":"T-ENSG00000105976","target_resolution":"exact-human-single-protein-accession","uniprot_accession":"P08581"},{"claim_ceiling":"measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy","deposited_extracellular_site_relevance":{"intracellular_domain_interpretation_guard":null,"matched_actionable_site_ids":[],"reason":"The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.","state":"target-level-not-site-localized"},"evidence_class":"measured-binding-database-record","gene_symbol":"CD47","interaction_id":"KCI-CHEMBL-19306596","measurement":{"activity_id":19306596,"assay_chembl_id":"CHEMBL4415101","assay_description":"Binding affinity to CD47 in biotinylated human MEC1 cell membranes by biolayer interferometry","assay_type":"B","assay_variant_accession":null,"assay_variant_mutation":null,"document_chembl_id":"CHEMBL4414552","document_year":2019,"pchembl_value":"6.72","relation":"=","type":"Kd","units":"nM","value":"190.0"},"molecule":{"canonical_smiles":"CCCC[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]c2ccccc12","molecule_type":"Unknown","preferred_name":null,"source_molecule_id":"CHEMBL4522427","standard_inchi":"InChI=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/s1","standard_inchi_key":"BFKUAGFDBTUEHS-MCZOLVINSA-N"},"query_ids":["CH-TARGET-Q08722","CH-ACT-CHEMBL3714583","CH-MOL-CHEMBL4522427"],"source":"ChEMBL","source_target_id":"CHEMBL3714583","target_id":"T-ENSG00000196776","target_resolution":"exact-human-single-protein-accession","uniprot_accession":"Q08722"},{"claim_ceiling":"measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy","deposited_extracellular_site_relevance":{"intracellular_domain_interpretation_guard":null,"matched_actionable_site_ids":[],"reason":"The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.","state":"target-level-not-site-localized"},"evidence_class":"measured-binding-database-record","gene_symbol":"NT5E","interaction_id":"KCI-CHEMBL-22396873","measurement":{"activity_id":22396873,"assay_chembl_id":"CHEMBL4668688","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_type":"B","assay_variant_accession":null,"assay_variant_mutation":null,"document_chembl_id":"CHEMBL4665688","document_year":2020,"pchembl_value":"11.00","relation":"=","type":"IC50","units":"nM","value":"0.01"},"molecule":{"canonical_smiles":"C[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)cc1","molecule_type":"Unknown","preferred_name":null,"source_molecule_id":"CHEMBL4761506","standard_inchi":"InChI=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/s1","standard_inchi_key":"ZOJVDXWVVGFWSE-KCVUFLITSA-N"},"query_ids":["CH-TARGET-P21589","CH-ACT-CHEMBL5957","CH-MOL-CHEMBL4761506"],"source":"ChEMBL","source_target_id":"CHEMBL5957","target_id":"T-ENSG00000135318","target_resolution":"exact-human-single-protein-accession","uniprot_accession":"P21589"},{"claim_ceiling":"measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy","deposited_extracellular_site_relevance":{"intracellular_domain_interpretation_guard":null,"matched_actionable_site_ids":[],"reason":"The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.","state":"target-level-not-site-localized"},"evidence_class":"measured-binding-database-record","gene_symbol":"NT5E","interaction_id":"KCI-CHEMBL-22396878","measurement":{"activity_id":22396878,"assay_chembl_id":"CHEMBL4668690","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_type":"B","assay_variant_accession":null,"assay_variant_mutation":null,"document_chembl_id":"CHEMBL4665688","document_year":2020,"pchembl_value":"10.96","relation":"=","type":"IC50","units":"nM","value":"0.011"},"molecule":{"canonical_smiles":"C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1F","molecule_type":"Small molecule","preferred_name":"QUEMLICLUSTAT","source_molecule_id":"CHEMBL4471306","standard_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","standard_inchi_key":"MFYLCAMJNGIULC-KCVUFLITSA-N"},"query_ids":["CH-TARGET-P21589","CH-ACT-CHEMBL5957","CH-MOL-CHEMBL4471306"],"source":"ChEMBL","source_target_id":"CHEMBL5957","target_id":"T-ENSG00000135318","target_resolution":"exact-human-single-protein-accession","uniprot_accession":"P21589"},{"claim_ceiling":"measured ChEMBL target activity; 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not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy","deposited_extracellular_site_relevance":{"intracellular_domain_interpretation_guard":"This target contains an intracellular catalytic domain; kinase/catalytic inhibitors must not be treated as extracellular surface-site evidence.","matched_actionable_site_ids":[],"reason":"The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.","state":"target-level-not-site-localized"},"evidence_class":"measured-binding-database-record","gene_symbol":"ERBB2","interaction_id":"KCI-CHEMBL-24962907","measurement":{"activity_id":24962907,"assay_chembl_id":"CHEMBL5216307","assay_description":"Inhibition of HER2 (unknown origin) incubated for 1 hr in presence of ATP by Kinase-Glo Plus luminescence kinase assay","assay_type":"B","assay_variant_accession":null,"assay_variant_mutation":null,"document_chembl_id":"CHEMBL5214926","document_year":2022,"pchembl_value":"9.85","relation":"=","type":"IC50","units":"nM","value":"0.14"},"molecule":{"canonical_smiles":"N#Cc1c(NC(=O)CNc2n[nH]c3ncccc23)sc2c1CCCC2","molecule_type":null,"preferred_name":null,"source_molecule_id":"CHEMBL5221067","standard_inchi":"InChI=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_inchi_key":"IBVURLSKTNUMDI-UHFFFAOYSA-N"},"query_ids":["CH-TARGET-P04626","CH-ACT-CHEMBL1824","CH-MOL-CHEMBL5221067"],"source":"ChEMBL","source_target_id":"CHEMBL1824","target_id":"T-ENSG00000141736","target_resolution":"exact-human-single-protein-accession","uniprot_accession":"P04626"},{"claim_ceiling":"measured ChEMBL target activity; 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not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy","deposited_extracellular_site_relevance":{"intracellular_domain_interpretation_guard":"This target contains an intracellular catalytic domain; kinase/catalytic inhibitors must not be treated as extracellular surface-site evidence.","matched_actionable_site_ids":[],"reason":"The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.","state":"target-level-not-site-localized"},"evidence_class":"measured-binding-database-record","gene_symbol":"MET","interaction_id":"KCI-CHEMBL-25106956","measurement":{"activity_id":25106956,"assay_chembl_id":"CHEMBL5263705","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_type":"B","assay_variant_accession":null,"assay_variant_mutation":null,"document_chembl_id":"CHEMBL5260829","document_year":2018,"pchembl_value":"9.92","relation":"=","type":"IC50","units":"nM","value":"0.12"},"molecule":{"canonical_smiles":"COc1ccc2c(OCc3nnc4ncc(-c5ccccc5)nn34)ccnc2c1","molecule_type":"Small molecule","preferred_name":null,"source_molecule_id":"CHEMBL3797911","standard_inchi":"InChI=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,13H2,1H3","standard_inchi_key":"DYQKJQPOOQEANS-UHFFFAOYSA-N"},"query_ids":["CH-TARGET-P08581","CH-ACT-CHEMBL3717","CH-MOL-CHEMBL3797911"],"source":"ChEMBL","source_target_id":"CHEMBL3717","target_id":"T-ENSG00000105976","target_resolution":"exact-human-single-protein-accession","uniprot_accession":"P08581"},{"claim_ceiling":"measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy","deposited_extracellular_site_relevance":{"intracellular_domain_interpretation_guard":null,"matched_actionable_site_ids":[],"reason":"The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.","state":"target-level-not-site-localized"},"evidence_class":"measured-binding-database-record","gene_symbol":"EPCAM","interaction_id":"KCI-CHEMBL-26218781","measurement":{"activity_id":26218781,"assay_chembl_id":"CHEMBL5651366","assay_description":"Binding affinity to human EPCAM incubated for 45 mins by Kinobead based pull down assay","assay_type":"B","assay_variant_accession":null,"assay_variant_mutation":null,"document_chembl_id":"CHEMBL5649169","document_year":2018,"pchembl_value":"9.33","relation":"=","type":"Kd","units":"nM","value":"0.472"},"molecule":{"canonical_smiles":"Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12","molecule_type":null,"preferred_name":null,"source_molecule_id":"CHEMBL5653589","standard_inchi":"InChI=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_inchi_key":"MWKSRKSEWLRPBL-UHFFFAOYSA-N"},"query_ids":["CH-TARGET-P16422","CH-ACT-CHEMBL3580493","CH-MOL-CHEMBL5653589"],"source":"ChEMBL","source_target_id":"CHEMBL3580493","target_id":"T-ENSG00000119888","target_resolution":"exact-human-single-protein-accession","uniprot_accession":"P16422"},{"claim_ceiling":"measured ChEMBL target activity; 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IC50 values were determined from four-parameter curve fitting.","assay_type":"B","assay_variant_accession":null,"assay_variant_mutation":null,"document_chembl_id":"CHEMBL5725954","document_year":2018,"pchembl_value":"10.22","relation":"=","type":"IC50","units":"nM","value":"0.06"},"molecule":{"canonical_smiles":"COc1cc2c(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","molecule_type":null,"preferred_name":null,"source_molecule_id":"CHEMBL5939267","standard_inchi":"InChI=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/s1","standard_inchi_key":"GOCWFVHBXZZUFO-HKBQPEDESA-N"},"query_ids":["CH-TARGET-P04626","CH-ACT-CHEMBL1824","CH-MOL-CHEMBL5939267"],"source":"ChEMBL","source_target_id":"CHEMBL1824","target_id":"T-ENSG00000141736","target_resolution":"exact-human-single-protein-accession","uniprot_accession":"P04626"},{"claim_ceiling":"measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy","deposited_extracellular_site_relevance":{"intracellular_domain_interpretation_guard":"This target contains an intracellular catalytic domain; kinase/catalytic inhibitors must not be treated as extracellular surface-site evidence.","matched_actionable_site_ids":[],"reason":"The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.","state":"target-level-not-site-localized"},"evidence_class":"measured-binding-database-record","gene_symbol":"ERBB2","interaction_id":"KCI-CHEMBL-27038405","measurement":{"activity_id":27038405,"assay_chembl_id":"CHEMBL5731752","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). 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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_type":"B","assay_variant_accession":null,"assay_variant_mutation":null,"document_chembl_id":"CHEMBL5728542","document_year":2021,"pchembl_value":"10.80","relation":"=","type":"IC50","units":"nM","value":"0.016"},"molecule":{"canonical_smiles":"COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1N1CC2(CN(C)C2)OC1=O","molecule_type":null,"preferred_name":null,"source_molecule_id":"CHEMBL5790648","standard_inchi":"InChI=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_inchi_key":"DZHGHOYCGHZFFE-UHFFFAOYSA-N"},"query_ids":["CH-TARGET-P00533","CH-ACT-CHEMBL203","CH-MOL-CHEMBL5790648"],"source":"ChEMBL","source_target_id":"CHEMBL203","target_id":"T-ENSG00000146648","target_resolution":"exact-human-single-protein-accession","uniprot_accession":"P00533"},{"claim_ceiling":"measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy","deposited_extracellular_site_relevance":{"intracellular_domain_interpretation_guard":null,"matched_actionable_site_ids":[],"reason":"The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.","state":"target-level-not-site-localized"},"evidence_class":"measured-binding-database-record","gene_symbol":"NT5E","interaction_id":"KCI-CHEMBL-28697858","measurement":{"activity_id":28697858,"assay_chembl_id":"CHEMBL5738091","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_type":"B","assay_variant_accession":null,"assay_variant_mutation":null,"document_chembl_id":"CHEMBL5729111","document_year":2022,"pchembl_value":"10.89","relation":"=","type":"IC50","units":"nM","value":"0.013"},"molecule":{"canonical_smiles":"O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccccc65)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O","molecule_type":null,"preferred_name":null,"source_molecule_id":"CHEMBL5431118","standard_inchi":"InChI=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/s1","standard_inchi_key":"NAHILNAHEKBGES-WOCWXWTJSA-N"},"query_ids":["CH-TARGET-P21589","CH-ACT-CHEMBL5957","CH-MOL-CHEMBL5431118"],"source":"ChEMBL","source_target_id":"CHEMBL5957","target_id":"T-ENSG00000135318","target_resolution":"exact-human-single-protein-accession","uniprot_accession":"P21589"},{"claim_ceiling":"measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy","deposited_extracellular_site_relevance":{"intracellular_domain_interpretation_guard":"This target contains an intracellular catalytic domain; kinase/catalytic inhibitors must not be treated as extracellular surface-site evidence.","matched_actionable_site_ids":[],"reason":"The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.","state":"target-level-not-site-localized"},"evidence_class":"measured-binding-database-record","gene_symbol":"ERBB2","interaction_id":"KCI-CHEMBL-29092486","measurement":{"activity_id":29092486,"assay_chembl_id":"CHEMBL6083475","assay_description":"Inhibition of HER2 (unknown origin)","assay_type":"B","assay_variant_accession":null,"assay_variant_mutation":null,"document_chembl_id":"CHEMBL6083185","document_year":2024,"pchembl_value":"10.40","relation":"=","type":"IC50","units":"nM","value":"0.04"},"molecule":{"canonical_smiles":"COc1cc2c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)ncnc2cc1OCCCN1CCN(CCCCCCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1","molecule_type":null,"preferred_name":null,"source_molecule_id":"CHEMBL6132997","standard_inchi":"InChI=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_inchi_key":"IQCKLHMMRZVWLF-UHFFFAOYSA-N"},"query_ids":["CH-TARGET-P04626","CH-ACT-CHEMBL1824","CH-MOL-CHEMBL6132997"],"source":"ChEMBL","source_target_id":"CHEMBL1824","target_id":"T-ENSG00000141736","target_resolution":"exact-human-single-protein-accession","uniprot_accession":"P04626"},{"claim_ceiling":"measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy","deposited_extracellular_site_relevance":{"intracellular_domain_interpretation_guard":null,"matched_actionable_site_ids":[],"reason":"The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.","state":"target-level-not-site-localized"},"evidence_class":"measured-binding-database-record","gene_symbol":"FAP","interaction_id":"KCI-CHEMBL-29108075","measurement":{"activity_id":29108075,"assay_chembl_id":"CHEMBL6087936","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_type":"B","assay_variant_accession":null,"assay_variant_mutation":null,"document_chembl_id":"CHEMBL6087393","document_year":2024,"pchembl_value":"9.96","relation":"=","type":"Ki","units":"nM","value":"0.11"},"molecule":{"canonical_smiles":"COc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccc(OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])cc23)cc1OC","molecule_type":null,"preferred_name":null,"source_molecule_id":"CHEMBL6147832","standard_inchi":"InChI=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/s1","standard_inchi_key":"JZWUOXYHHOXDSG-RWYGWLOXSA-N"},"query_ids":["CH-TARGET-Q12884","CH-ACT-CHEMBL4683","CH-MOL-CHEMBL6147832"],"source":"ChEMBL","source_target_id":"CHEMBL4683","target_id":"T-ENSG00000078098","target_resolution":"exact-human-single-protein-accession","uniprot_accession":"Q12884"},{"claim_ceiling":"measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy","deposited_extracellular_site_relevance":{"intracellular_domain_interpretation_guard":"This target contains an intracellular catalytic domain; kinase/catalytic inhibitors must not be treated as extracellular surface-site evidence.","matched_actionable_site_ids":[],"reason":"The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.","state":"target-level-not-site-localized"},"evidence_class":"measured-binding-database-record","gene_symbol":"EGFR","interaction_id":"KCI-CHEMBL-29113767","measurement":{"activity_id":29113767,"assay_chembl_id":"CHEMBL6089387","assay_description":"Inhibition of wild type EGFR (unknown origin)","assay_type":"B","assay_variant_accession":null,"assay_variant_mutation":null,"document_chembl_id":"CHEMBL6087440","document_year":2025,"pchembl_value":"11.00","relation":"=","type":"IC50","units":"nM","value":"0.01"},"molecule":{"canonical_smiles":"COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(C(=O)Oc2ccccc2)c(-c2c[nH]c3ccccc23)n1","molecule_type":null,"preferred_name":null,"source_molecule_id":"CHEMBL5270693","standard_inchi":"InChI=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_inchi_key":"PTQTXSUYGYJJKM-UHFFFAOYSA-N"},"query_ids":["CH-TARGET-P00533","CH-ACT-CHEMBL203","CH-MOL-CHEMBL5270693"],"source":"ChEMBL","source_target_id":"CHEMBL203","target_id":"T-ENSG00000146648","target_resolution":"exact-human-single-protein-accession","uniprot_accession":"P00533"},{"claim_ceiling":"measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy","deposited_extracellular_site_relevance":{"intracellular_domain_interpretation_guard":null,"matched_actionable_site_ids":[],"reason":"The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.","state":"target-level-not-site-localized"},"evidence_class":"measured-binding-database-record","gene_symbol":"NT5E","interaction_id":"KCI-CHEMBL-29220906","measurement":{"activity_id":29220906,"assay_chembl_id":"CHEMBL6125220","assay_description":"Inhibition of recombinant human CD73 preincubated for 15 mins followed by AMP addition measured after 10 mins by LC/MS analysis","assay_type":"B","assay_variant_accession":null,"assay_variant_mutation":null,"document_chembl_id":"CHEMBL6121027","document_year":2025,"pchembl_value":"10.70","relation":"=","type":"IC50","units":"nM","value":"0.02"},"molecule":{"canonical_smiles":"Cn1nc(O[C@H](c2ccnc(OCC(F)(F)F)c2)C(F)F)c2cc(-c3n[nH]c(=O)[nH]c3=O)nnc21","molecule_type":null,"preferred_name":null,"source_molecule_id":"CHEMBL6162112","standard_inchi":"InChI=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/s1","standard_inchi_key":"BMQDPHODVMANDJ-GFCCVEGCSA-N"},"query_ids":["CH-TARGET-P21589","CH-ACT-CHEMBL5957","CH-MOL-CHEMBL6162112"],"source":"ChEMBL","source_target_id":"CHEMBL5957","target_id":"T-ENSG00000135318","target_resolution":"exact-human-single-protein-accession","uniprot_accession":"P21589"},{"claim_ceiling":"measured ChEMBL target activity; not proof of binding at a deposited extracellular site, surface accessibility, therapeutic action, selectivity, or efficacy","deposited_extracellular_site_relevance":{"intracellular_domain_interpretation_guard":null,"matched_actionable_site_ids":[],"reason":"The measured database activity is assigned to the protein target but does not localize binding to a deposited extracellular pocket or interface.","state":"target-level-not-site-localized"},"evidence_class":"measured-binding-database-record","gene_symbol":"NT5E","interaction_id":"KCI-CHEMBL-29220907","measurement":{"activity_id":29220907,"assay_chembl_id":"CHEMBL6125220","assay_description":"Inhibition of recombinant human CD73 preincubated for 15 mins followed by AMP addition measured after 10 mins by LC/MS analysis","assay_type":"B","assay_variant_accession":null,"assay_variant_mutation":null,"document_chembl_id":"CHEMBL6121027","document_year":2025,"pchembl_value":"10.70","relation":"=","type":"IC50","units":"nM","value":"0.02"},"molecule":{"canonical_smiles":"Cn1nc(O[C@H](c2ccnc(OCC(F)F)c2)C(F)F)c2cc(-c3n[nH]c(=O)[nH]c3=O)nnc21","molecule_type":null,"preferred_name":null,"source_molecule_id":"CHEMBL6152291","standard_inchi":"InChI=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/s1","standard_inchi_key":"BXKYIBVFYXIQHU-CYBMUJFWSA-N"},"query_ids":["CH-TARGET-P21589","CH-ACT-CHEMBL5957","CH-MOL-CHEMBL6152291"],"source":"ChEMBL","source_target_id":"CHEMBL5957","target_id":"T-ENSG00000135318","target_resolution":"exact-human-single-protein-accession","uniprot_accession":"P21589"}],"schema_version":"codex-surface-known-compound-interaction-collection/v0.1","selection_contract":{"bindingdb_cutoff_nM":10,"bindingdb_helper_max_items":10,"bindingdb_limit_note":"The REST endpoint is threshold-bounded rather than page-bounded. Full threshold-matched raw payloads are retained externally; only the five lowest numeric affinities per query enter this compact collection.","bindingdb_pdb_identity_percent":100,"bindingdb_unique_molecules_selected_per_query":5,"chembl_activity_page_limit":20,"chembl_order":"descending pChEMBL, then ascending standard value, then activity ID","chembl_target_resolution":"human SINGLE PROTEIN with exact UniProt component accession","chembl_unique_molecules_selected_per_target":5,"scope":"exactly the ten Structure-A targets"},"source_inputs":{"actionable_sites":{"bytes":272569,"name":"actionable-sites.json","sha256":"07f5d2921fdf8345e0540003b0cb9ad50d8d42c349c95b2ae1dc26b2763d2897"},"structures":{"bytes":228650,"name":"structures.json","sha256":"42015660cf5e51fb59cf5159077b29a3daae6012fca9fde8307e9487815ab72d"},"targets":{"bytes":2563163,"name":"targets.json","sha256":"c6e20ca44b161b182f2c298dde20afcfb384e382a71d0926f21461aec3fd29a4"}},"source_routes":{"bindingdb":{"base_url":"https://bindingdb.org","rest_script_sha256":"ebd7c860aee32c21897192bbfab676345dc3f595781fe7a36fc0e1610e1d126b","transport":"Rosalind BindingDB skill scripts/rest_request.py"},"chembl":{"base_url":"https://www.ebi.ac.uk/chembl/api/data","rest_script_sha256":"ebd7c860aee32c21897192bbfab676345dc3f595781fe7a36fc0e1610e1d126b","transport":"Rosalind ChEMBL skill scripts/rest_request.py"}},"target_coverage":[{"chembl_target_id":"CHEMBL3714583","claim_ceiling":"bounded evidence coverage; zero selected records is not evidence of no binding","gene_symbol":"CD47","interaction_ids":["KCI-CHEMBL-16668997","KCI-CHEMBL-16668998","KCI-CHEMBL-16668999","KCI-CHEMBL-16669000","KCI-CHEMBL-19306596"],"pdb_accessions_queried":["2JJS"],"query_ids":["BDB-PDB-2JJS","BDB-UNI-Q08722","CH-ACT-CHEMBL3714583","CH-MOL-CHEMBL3891508","CH-MOL-CHEMBL3946082","CH-MOL-CHEMBL3971661","CH-MOL-CHEMBL3974452","CH-MOL-CHEMBL4522427","CH-TARGET-Q08722"],"state":"represented","target_id":"T-ENSG00000196776","uniprot_accession":"Q08722"},{"chembl_target_id":"CHEMBL3712881","claim_ceiling":"bounded evidence coverage; zero selected records is not evidence of no binding","gene_symbol":"CEACAM5","interaction_ids":[],"pdb_accessions_queried":["8BW0"],"query_ids":["BDB-PDB-8BW0","BDB-UNI-P06731","CH-ACT-CHEMBL3712881","CH-TARGET-P06731"],"state":"queried-no-selected-records","target_id":"T-ENSG00000105388","uniprot_accession":"P06731"},{"chembl_target_id":"CHEMBL203","claim_ceiling":"bounded evidence coverage; zero selected records is not evidence of no binding","gene_symbol":"EGFR","interaction_ids":["KCI-BINDINGDB-45e84700f5818806","KCI-BINDINGDB-6208f22d1f1d6c16","KCI-BINDINGDB-8e6d653dad238487","KCI-BINDINGDB-9dd515e75e406f98","KCI-BINDINGDB-d0212c8a52918ef8","KCI-CHEMBL-1043415","KCI-CHEMBL-25098086","KCI-CHEMBL-28394585","KCI-CHEMBL-28394591","KCI-CHEMBL-29113767"],"pdb_accessions_queried":["1YY9"],"query_ids":["BDB-PDB-1YY9","BDB-UNI-P00533","CH-ACT-CHEMBL203","CH-MOL-CHEMBL176582","CH-MOL-CHEMBL4650319","CH-MOL-CHEMBL5270693","CH-MOL-CHEMBL5746224","CH-MOL-CHEMBL5790648","CH-TARGET-P00533"],"state":"represented","target_id":"T-ENSG00000146648","uniprot_accession":"P00533"},{"chembl_target_id":"CHEMBL3580493","claim_ceiling":"bounded evidence coverage; zero selected records is not evidence of no binding","gene_symbol":"EPCAM","interaction_ids":["KCI-BINDINGDB-5116757b4315b4d0","KCI-CHEMBL-26218781"],"pdb_accessions_queried":["6I07"],"query_ids":["BDB-PDB-6I07","BDB-UNI-P16422","CH-ACT-CHEMBL3580493","CH-MOL-CHEMBL5653589","CH-TARGET-P16422"],"state":"represented","target_id":"T-ENSG00000119888","uniprot_accession":"P16422"},{"chembl_target_id":"CHEMBL1824","claim_ceiling":"bounded evidence coverage; 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