Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50056523'   

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))	BDBM50056523 (2-Methyl-6-({prop-2-ynyl-[4-(toluene-2-sulfinyl)-p...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)c3ccccc3C)cc2c(=O)[nH]1 Show InChI InChI=1S/C26H23N3O2S/c1-4-15-29(17-20-9-14-24-23(16-20)26(30)28-19(3)27-24)21-10-12-22(13-11-21)32(31)25-8-6-5-7-18(25)2/h1,5-14,16H,15,17H2,2-3H3,(H,27,28,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	45	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))	BDBM50056523 (2-Methyl-6-({prop-2-ynyl-[4-(toluene-2-sulfinyl)-p...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)c3ccccc3C)cc2c(=O)[nH]1 Show InChI InChI=1S/C26H23N3O2S/c1-4-15-29(17-20-9-14-24-23(16-20)26(30)28-19(3)27-24)21-10-12-22(13-11-21)32(31)25-8-6-5-7-18(25)2/h1,5-14,16H,15,17H2,2-3H3,(H,27,28,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	45	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))	BDBM50056523 (2-Methyl-6-({prop-2-ynyl-[4-(toluene-2-sulfinyl)-p...) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)c3ccccc3C)cc2c(=O)[nH]1 Show InChI InChI=1S/C26H23N3O2S/c1-4-15-29(17-20-9-14-24-23(16-20)26(30)28-19(3)27-24)21-10-12-22(13-11-21)32(31)25-8-6-5-7-18(25)2/h1,5-14,16H,15,17H2,2-3H3,(H,27,28,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	250	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