BindingDB Reactant_set_id	Ligand SMILES	Ligand InChI	Ligand InChI Key	BindingDB MonomerID	BindingDB Ligand Name	Target Name	Target Source Organism According to Curator or DataSource	Ki (nM)	IC50 (nM)	Kd (nM)	EC50 (nM)	kon (M-1-s-1)	koff (s-1)	pH	Temp (C)	Curation/DataSource	Article DOI	BindingDB Entry DOI	PMID	PubChem AID	Patent Number	Authors	Institution	Link to Ligand in BindingDB	Link to Target in BindingDB	Link to Ligand-Target Pair in BindingDB	Ligand HET ID in PDB	PDB ID(s) for Ligand-Target Complex	PubChem CID of Ligand	PubChem SID of Ligand	ChEBI ID of Ligand	ChEMBL ID of Ligand	DrugBank ID of Ligand	IUPHAR_GRAC ID of Ligand	KEGG ID of Ligand	ZINC ID of Ligand	Number of Protein Chains in Target (>1 implies a multichain complex)	BindingDB Target Chain Sequence	PDB ID(s) of Target Chain	UniProt (SwissProt) Recommended Name of Target Chain	UniProt (SwissProt) Entry Name of Target Chain	UniProt (SwissProt) Primary ID of Target Chain	UniProt (SwissProt) Secondary ID(s) of Target Chain	UniProt (SwissProt) Alternative ID(s) of Target Chain	UniProt (TrEMBL) Submitted Name of Target Chain	UniProt (TrEMBL) Entry Name of Target Chain	UniProt (TrEMBL) Primary ID of Target Chain	UniProt (TrEMBL) Secondary ID(s) of Target Chain	UniProt (TrEMBL) Alternative ID(s) of Target Chain
50268463	N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1	LMXOHSDXUQEUSF-YECHIGJVSA-N	50378739	SINEFUNGIN::jm2c00120, Sinefungin	Thiopurine S-methyltransferase	Homo sapiens			 10000						ChEMBL	10.1021/jm500325k	10.7270/Q2JW8GH3	24913411			Gibbs, AC	Janssen Research and Development LLC	http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50378739	http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002308&target=Thiopurine+S-methyltransferase&column=ki&startPg=0&Increment=50&submit=Search	http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50378739&enzyme=Thiopurine+S-methyltransferase&column=ki&startPg=0&Increment=50&submit=Search	SFG	6JKI,5F8F,5C9Z,4X60,1YFL,5GM8,7XUB,7XUC,7XUD,7RFK,3N71,1AQJ,3GX2,5YLT,3A4T,3LKZ,7CFE,6K0W,6ZXV,6ZXW,3SWR,3SW9,7X73,3LV2,6Y4G,6I3D,3EPP,2HV9,5IS6,5WWR,8BXK,2YX1,2YXL,5OUF,4RTO,4RTL,4RTJ,3EMD,4F86,7F8C,5W7S,5YNP,5YNB,5YNN,3BBH,7TW9,3ELD,5ZVH,5MRK,7XUA,6PBD,5G02,5HR4,4YVK,4YVJ,4YVI,4YVH,2ZBR,5LT8,6JAT,7PL1,5YF1,1NW6,3G2Q,3CJR,3TM5,2Y1W,1QAQ,5WYR,6BDY,6YZ1,8B07,3RU0,5DXJ,5DXA,5DX8,5DX1,5DX0,7DSU,6WKQ,5TWK,7CV8,4P7K,4PYL,1XDU,3UJ8,2H2J,6M1C,2XYR,3AXS,2XVA,7E8D,7V1C,6OX0,7NH7,3CBP,4ONJ,4ONQ,4OX9,5DWQ,3QWW,4C03,4C04,6GEW,3PDN,3HA5,7S1P,6V0N,6V0O,6V0P,4R8S,5EMM,5EMK,5EMJ	65482	160857822	45453					ZINC04217451	1	MDGTRTSLDIEEYSDTEVQKNQVLTLEEWQDKWVNGKTAFHQEQGHQLLKKHLDTFLKGKSGLRVFFPLCGKAVEMKWFADRGHSVVGVEISELGIQEFFTEQNLSYSEEPITEIPGTKVFKSSSGNISLYCCSIFDLPRTNIGKFDMIWDRGALVAINPGDRKCYADTMFSLLGKKFQYLLCVLSYDPTKHPGPPFYVPHAEIERLFGKICNIRCLEKVDAFEERHKSWGIDCLFEKLYLLTEK	2BZG,2H11	Thiopurine S-methyltransferase	TPMT_HUMAN	P51580	O14806 O15423 O15424 O15425 O15426 O15515 O15548 O43213 Q5VUK6 Q9UBE6 Q9UBT8 Q9UE62						
51306207	N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cccc(c1)C(N)=O)C(O)=O	InChI=1S/C24H27N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,6-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15-,16+,18+,19+,23+/m0/s1	QRKSTGPKAQGBDD-GGPTZFPQSA-N	50530712	CHEMBL4591248	Thiopurine S-methyltransferase	Homo sapiens		 1000							ChEMBL	10.1021/acs.jmedchem.9b01238	10.7270/Q2D50RDJ	31589440			Policarpo, RL; Decultot, L; May, E; Kuzmič, P; Carlson, S; Huang, D; Chu, V; Wright, BA; Dhakshinamoorthy, S; Kannt, A; Rani, S; Dittakavi, S; Panarese, JD; Gaudet, R; Shair, MD	BioKin Ltd.	http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50530712	http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002308&target=Thiopurine+S-methyltransferase&column=ki&startPg=0&Increment=50&submit=Search	http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50530712&enzyme=Thiopurine+S-methyltransferase&column=ki&startPg=0&Increment=50&submit=Search	N37	6ORR	139267760	440739294							1	MDGTRTSLDIEEYSDTEVQKNQVLTLEEWQDKWVNGKTAFHQEQGHQLLKKHLDTFLKGKSGLRVFFPLCGKAVEMKWFADRGHSVVGVEISELGIQEFFTEQNLSYSEEPITEIPGTKVFKSSSGNISLYCCSIFDLPRTNIGKFDMIWDRGALVAINPGDRKCYADTMFSLLGKKFQYLLCVLSYDPTKHPGPPFYVPHAEIERLFGKICNIRCLEKVDAFEERHKSWGIDCLFEKLYLLTEK	2BZG,2H11	Thiopurine S-methyltransferase	TPMT_HUMAN	P51580	O14806 O15423 O15424 O15425 O15426 O15515 O15548 O43213 Q5VUK6 Q9UBE6 Q9UBT8 Q9UE62						
51306253	N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cccc(c1)C(N)=O)C(O)=O	InChI=1S/C24H27N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,6-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15-,16+,18+,19+,23+/m0/s1	QRKSTGPKAQGBDD-GGPTZFPQSA-N	50530712	CHEMBL4591248	Thiopurine S-methyltransferase	Homo sapiens		 1000							ChEMBL	10.1021/acs.jmedchem.9b01238	10.7270/Q2D50RDJ	31589440			Policarpo, RL; Decultot, L; May, E; Kuzmič, P; Carlson, S; Huang, D; Chu, V; Wright, BA; Dhakshinamoorthy, S; Kannt, A; Rani, S; Dittakavi, S; Panarese, JD; Gaudet, R; Shair, MD	BioKin Ltd.	http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50530712	http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002308&target=Thiopurine+S-methyltransferase&column=ki&startPg=0&Increment=50&submit=Search	http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50530712&enzyme=Thiopurine+S-methyltransferase&column=ki&startPg=0&Increment=50&submit=Search	N37	6ORR	139267760	440739294							1	MDGTRTSLDIEEYSDTEVQKNQVLTLEEWQDKWVNGKTAFHQEQGHQLLKKHLDTFLKGKSGLRVFFPLCGKAVEMKWFADRGHSVVGVEISELGIQEFFTEQNLSYSEEPITEIPGTKVFKSSSGNISLYCCSIFDLPRTNIGKFDMIWDRGALVAINPGDRKCYADTMFSLLGKKFQYLLCVLSYDPTKHPGPPFYVPHAEIERLFGKICNIRCLEKVDAFEERHKSWGIDCLFEKLYLLTEK	2BZG,2H11	Thiopurine S-methyltransferase	TPMT_HUMAN	P51580	O14806 O15423 O15424 O15425 O15426 O15515 O15548 O43213 Q5VUK6 Q9UBE6 Q9UBT8 Q9UE62