Compile Data Set for Download or QSAR
Found 1 Enz. Inhib. hit(s) with all data for entry = 50000605
TargetCytochrome P450 3A4(Homo sapiens (Human))
Bristol-Myers Squibb Research and Development

Curated by ChEMBL
LigandPNGBDBM50254772(CHEMBL4061621)
Show SMILES CNC(=O)c1c(oc2nc(CCC(F)(F)F)c(cc12)-c1cc(C(=O)NC(C)(C)c2ncon2)c(=O)n(C)c1)-c1ccc(F)cc1
Show InChI InChI=1S/C30H26F4N6O5/c1-29(2,28-36-14-44-39-28)38-24(41)20-11-16(13-40(4)27(20)43)18-12-19-22(25(42)35-3)23(15-5-7-17(31)8-6-15)45-26(19)37-21(18)9-10-30(32,33)34/h5-8,11-14H,9-10H2,1-4H3,(H,35,42)(H,38,41)
Affinity DataIC50: 440nMAssay Description:Competitive inhibition of CYP3A4 in human liver microsomes in presence of NADPH by LC-MS/MS analysisMore data for this Ligand-Target Pair