Compile Data Set for Download or QSAR
Found 3 Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50260759'
TargetCytochrome P450 3A4(Homo sapiens (Human))
Neurocrine Biosciences Inc

Curated by ChEMBL
LigandPNGBDBM50260759((R)-4-(2-(3-(2-fluoro-6-(trifluoromethyl)benzyl)-5...)
Show SMILES COc1cccc(c1F)-c1cn(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](NCCCC(O)=O)c2ccccc2)c1=O
Show InChI InChI=1S/C31H28F5N3O5/c1-44-26-13-5-10-20(28(26)33)21-16-38(17-22-23(31(34,35)36)11-6-12-24(22)32)30(43)39(29(21)42)18-25(19-8-3-2-4-9-19)37-15-7-14-27(40)41/h2-6,8-13,16,25,37H,7,14-15,17-18H2,1H3,(H,40,41)/t25-/m0/s1
Affinity DataIC50: 3.60E+4nMAssay Description:Inhibition of CYP3A4 (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
Neurocrine Biosciences Inc

Curated by ChEMBL
LigandPNGBDBM50260759((R)-4-(2-(3-(2-fluoro-6-(trifluoromethyl)benzyl)-5...)
Show SMILES COc1cccc(c1F)-c1cn(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](NCCCC(O)=O)c2ccccc2)c1=O
Show InChI InChI=1S/C31H28F5N3O5/c1-44-26-13-5-10-20(28(26)33)21-16-38(17-22-23(31(34,35)36)11-6-12-24(22)32)30(43)39(29(21)42)18-25(19-8-3-2-4-9-19)37-15-7-14-27(40)41/h2-6,8-13,16,25,37H,7,14-15,17-18H2,1H3,(H,40,41)/t25-/m0/s1
Affinity DataIC50: 3.60E+4nMAssay Description:Inhibition of CYP3A4 (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
Neurocrine Biosciences Inc

Curated by ChEMBL
LigandPNGBDBM50260759((R)-4-(2-(3-(2-fluoro-6-(trifluoromethyl)benzyl)-5...)
Show SMILES COc1cccc(c1F)-c1cn(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](NCCCC(O)=O)c2ccccc2)c1=O
Show InChI InChI=1S/C31H28F5N3O5/c1-44-26-13-5-10-20(28(26)33)21-16-38(17-22-23(31(34,35)36)11-6-12-24(22)32)30(43)39(29(21)42)18-25(19-8-3-2-4-9-19)37-15-7-14-27(40)41/h2-6,8-13,16,25,37H,7,14-15,17-18H2,1H3,(H,40,41)/t25-/m0/s1
Affinity DataIC50: 3.60E+4nMAssay Description:Inhibition of recombinant CYP3A4 (unknown origin) by microtiter plate-based fluorimetric assayMore data for this Ligand-Target Pair