Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50015696'   

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)	BDBM50015696 (6-{[(4-Acetyl-phenyl)-prop-2-ynyl-amino]-methyl}-3...) Show SMILES CC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1 Show InChI InChI=1S/C20H17N3O2/c1-3-10-23(17-7-5-16(6-8-17)14(2)24)12-15-4-9-19-18(11-15)20(25)22-13-21-19/h1,4-9,11,13H,10,12H2,2H3,(H,21,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility				J Med Chem 33: 2045-51 (1990) BindingDB Entry DOI: 10.7270/Q26Q1XVG
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