Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50011244'   

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
Thymidylate synthase (Homo sapiens (Human))	BDBM50011244 (6-{[(4-Benzenesulfonyl-phenyl)-prop-2-ynyl-amino]-...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H21N3O3S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)32(30,31)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Binding affinity against recombinant human thymidylate synthase				J Med Chem 40: 677-83 (1997) Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50011244 (6-{[(4-Benzenesulfonyl-phenyl)-prop-2-ynyl-amino]-...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H21N3O3S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)32(30,31)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Binding affinity against recombinant human thymidylate synthase				J Med Chem 40: 677-83 (1997) Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50011244 (6-{[(4-Benzenesulfonyl-phenyl)-prop-2-ynyl-amino]-...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H21N3O3S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)32(30,31)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of human Thymidylate synthase (Ki)				J Med Chem 34: 1925-34 (1991) BindingDB Entry DOI: 10.7270/Q25Q4V1Q
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50011244 (6-{[(4-Benzenesulfonyl-phenyl)-prop-2-ynyl-amino]-...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H21N3O3S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)32(30,31)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29)	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of Thymidylate synthase of E. coli (Ki)				J Med Chem 34: 1925-34 (1991) BindingDB Entry DOI: 10.7270/Q25Q4V1Q
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50011244 (6-{[(4-Benzenesulfonyl-phenyl)-prop-2-ynyl-amino]-...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H21N3O3S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)32(30,31)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Binding affinity against recombinant thymidylate synthase in E. coli				J Med Chem 40: 677-83 (1997) Article DOI: 10.1021/jm960613f BindingDB Entry DOI: 10.7270/Q25X2810
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50011244 (6-{[(4-Benzenesulfonyl-phenyl)-prop-2-ynyl-amino]-...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1 Show InChI InChI=1S/C25H21N3O3S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)32(30,31)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Parke-Davis Pharmaceutical Research Division Curated by ChEMBL					Assay Description Binding affinity of the compound against thymidylate synthase				J Med Chem 34: 479-85 (1991) BindingDB Entry DOI: 10.7270/Q2RN36SX
					More data for this Ligand-Target Pair