Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50027900'   

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))	BDBM50027900 (2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...) Show SMILES Nc1nc2ccc(CN(CC#N)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C23H22N6O6/c24-9-10-29(12-13-1-6-17-16(11-13)21(33)28-23(25)27-17)15-4-2-14(3-5-15)20(32)26-18(22(34)35)7-8-19(30)31/h1-6,11,18H,7-8,10,12H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pedagogical University Curated by ChEMBL					Assay Description Compound was tested for inhibition of human (WI-L2) thymidylate synthase				J Med Chem 32: 160-5 (1989) BindingDB Entry DOI: 10.7270/Q2RR20FM
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