Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50040863'   

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))	BDBM50040863 ((S)-2-{4-[(3-Amino-1-oxo-1,2-dihydro-benzo[f]quina...) Show SMILES Nc1nc2ccc3ccc(CNc4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1 Show InChI InChI=1S/C25H23N5O6/c26-25-29-18-8-5-14-2-1-13(11-17(14)21(18)23(34)30-25)12-27-16-6-3-15(4-7-16)22(33)28-19(24(35)36)9-10-20(31)32/h1-8,11,19,27H,9-10,12H2,(H,28,33)(H,31,32)(H,35,36)(H3,26,29,30,34)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wellcome Research Laboratories Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli.				J Med Chem 37: 838-44 (1994) BindingDB Entry DOI: 10.7270/Q2VM4B98
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