Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50347390'   

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))	BDBM50347390 (CHEMBL1801872) Show SMILES Cc1nc2cc(Br)c(CN(CC#C)c3ccc(cc3)C(=O)NCc3ccccn3)cc2c(=O)[nH]1 Show InChI InChI=1S/C26H22BrN5O2/c1-3-12-32(16-19-13-22-24(14-23(19)27)30-17(2)31-26(22)34)21-9-7-18(8-10-21)25(33)29-15-20-6-4-5-11-28-20/h1,4-11,13-14H,12,15-16H2,2H3,(H,29,33)(H,30,31,34)	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	156	n/a	n/a	n/a	n/a	n/a	n/a
Myrexis, Inc. Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase				J Med Chem 53: 8734-46 (2010) Article DOI: 10.1021/jm101145b BindingDB Entry DOI: 10.7270/Q26H4HSP
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