Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50408133'   

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)	BDBM50408133 (CHEMBL287693) Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CC(C)(C)C(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C32H35N5O9/c1-5-14-37(17-19-6-11-23-22(15-19)28(41)34-18(2)33-23)21-9-7-20(8-10-21)27(40)36-25(16-32(3,4)31(45)46)29(42)35-24(30(43)44)12-13-26(38)39/h1,6-11,15,24-25H,12-14,16-17H2,2-4H3,(H,35,42)(H,36,40)(H,38,39)(H,43,44)(H,45,46)(H,33,34,41)/t24-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells				J Med Chem 40: 1495-510 (1997) Article DOI: 10.1021/jm960878u BindingDB Entry DOI: 10.7270/Q2862HP3
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