Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50332645'   

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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50332645 (1-(2',5'-bis(trifluoromethyl)biphenyl-3-yl)-1H-pyr...) Show SMILES NC(=O)c1cc(C(N)=O)n(n1)-c1cccc(c1)-c1cc(ccc1C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C19H12F6N4O2/c20-18(21,22)10-4-5-13(19(23,24)25)12(7-10)9-2-1-3-11(6-9)29-15(17(27)31)8-14(28-29)16(26)30/h1-8H,(H2,26,30)(H2,27,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP3A4				Bioorg Med Chem Lett 20: 7479-82 (2010) Article DOI: 10.1016/j.bmcl.2010.10.017 BindingDB Entry DOI: 10.7270/Q2MW2HDH
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