Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50014518'   

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 (Mus musculus)	BDBM50014518 ((S)-2-(2-methoxy-4-(((2-methyl-4-oxo-3,4-dihydroqu...) Show SMILES COc1cc(ccc1C(=O)N[C@@H](CCC(O)=O)C(O)=O)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1 Show InChI InChI=1S/C26H26N4O7/c1-4-11-30(14-16-5-8-20-19(12-16)25(34)28-15(2)27-20)17-6-7-18(22(13-17)37-3)24(33)29-21(26(35)36)9-10-23(31)32/h1,5-8,12-13,21H,9-11,14H2,2-3H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	67	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of partially purified thymidylate synthase (TS)				J Med Chem 33: 3072-8 (1990) BindingDB Entry DOI: 10.7270/Q2QC02G1
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50014518 ((S)-2-(2-methoxy-4-(((2-methyl-4-oxo-3,4-dihydroqu...) Show SMILES COc1cc(ccc1C(=O)N[C@@H](CCC(O)=O)C(O)=O)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1 Show InChI InChI=1S/C26H26N4O7/c1-4-11-30(14-16-5-8-20-19(12-16)25(34)28-15(2)27-20)17-6-7-18(22(13-17)37-3)24(33)29-21(26(35)36)9-10-23(31)32/h1,5-8,12-13,21H,9-11,14H2,2-3H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a	n/a
Meerut Institute of Engineering and Technology Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase				Eur J Med Chem 45: 1560-71 (2010) Article DOI: 10.1016/j.ejmech.2009.12.065 BindingDB Entry DOI: 10.7270/Q2D50P61
					More data for this Ligand-Target Pair