Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50005332'   

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))	BDBM50005332 (5-[4-(4-Methoxy-benzenesulfonyl)-benzyl]-5,6,7,8-t...) Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(CN2CCCc3cc4nc(N)[nH]c4cc23)cc1 Show InChI InChI=1S/C24H24N4O3S/c1-31-18-6-10-20(11-7-18)32(29,30)19-8-4-16(5-9-19)15-28-12-2-3-17-13-21-22(14-23(17)28)27-24(25)26-21/h4-11,13-14H,2-3,12,15H2,1H3,(H3,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	24	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 (TS)				J Med Chem 35: 847-58 (1992) BindingDB Entry DOI: 10.7270/Q2X0660R
					More data for this Ligand-Target Pair
Thymidylate synthase (Escherichia coli)	BDBM50005332 (5-[4-(4-Methoxy-benzenesulfonyl)-benzyl]-5,6,7,8-t...) Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(CN2CCCc3cc4nc(N)[nH]c4cc23)cc1 Show InChI InChI=1S/C24H24N4O3S/c1-31-18-6-10-20(11-7-18)32(29,30)19-8-4-16(5-9-19)15-28-12-2-3-17-13-21-22(14-23(17)28)27-24(25)26-21/h4-11,13-14H,2-3,12,15H2,1H3,(H3,25,26,27)	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	40	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 Escherichia coli Thymidylate synthase (TS)				J Med Chem 35: 847-58 (1992) BindingDB Entry DOI: 10.7270/Q2X0660R
					More data for this Ligand-Target Pair