Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Thiopurine S-methyltransferase'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Thiopurine S-methyltransferase (Homo sapiens (Human))	BDBM50378739 (SINEFUNGIN | jm2c00120, Sinefungin) Show SMILES 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 |r| Show InChI 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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a
Janssen Pharmaceutical Research and Development, LLC Curated by ChEMBL					Assay Description Binding affinity to thiopurine methyltransferase (unknown origin) by NMR analysis				J Med Chem 57: 7819-37 (2014) Article DOI: 10.1021/jm500325k BindingDB Entry DOI: 10.7270/Q2JW8GH3
					More data for this Ligand-Target Pair
Thiopurine S-methyltransferase (Homo sapiens (Human))	BDBM50530712 (CHEMBL4591248) Show SMILES 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 |r| Show InChI 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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
BioKin Ltd. Curated by ChEMBL					Assay Description Inhibition of human TPMT expressed in Escherichia coli assessed as reduction in SAH level using 6-mercaptopurine as substrate in presence of SAM incu...				J Med Chem 62: 9837-9873 (2019) Article DOI: 10.1021/acs.jmedchem.9b01238 BindingDB Entry DOI: 10.7270/Q2D50RDJ
					More data for this Ligand-Target Pair
Thiopurine S-methyltransferase (Homo sapiens (Human))	BDBM50530712 (CHEMBL4591248) Show SMILES 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 |r| Show InChI 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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
BioKin Ltd. Curated by ChEMBL					Assay Description Inhibition of human TPMT expressed in Escherichia coli assessed as reduction in SAH level using 6-mercaptopurine as substrate in presence of SAM incu...				J Med Chem 62: 9837-9873 (2019) Article DOI: 10.1021/acs.jmedchem.9b01238 BindingDB Entry DOI: 10.7270/Q2D50RDJ
					More data for this Ligand-Target Pair