Compile Data Set for Download or QSAR
Found 2 Enz. Inhib. hit(s) for PDB: 4NY9
TargetNuclear receptor subfamily 1 group I member 2(Homo sapiens (Human))
Bristol-Myers Squibb Co.

Curated by ChEMBL
LigandPNGBDBM50436259(CHEMBL2398716 | US8633226, 1356)
Show SMILES CC(C)[C@@H](NC(=O)CC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
Show InChI InChI=1S/C23H35ClN2O4/c1-15(2)19(25-18(27)13-22(5,6)29)20(28)26-12-11-23(30,21(3,4)14-26)16-7-9-17(24)10-8-16/h7-10,15,19,29-30H,11-14H2,1-6H3,(H,25,27)/t19-,23+/m1/s1
Affinity DataEC50:  1.80E+3nMAssay Description:Induction of PXR (unknown origin)More data for this Ligand-Target Pair
TargetNuclear receptor subfamily 1 group I member 2(Homo sapiens (Human))
Bristol-Myers Squibb Co.

Curated by ChEMBL
LigandPNGBDBM50436259(CHEMBL2398716 | US8633226, 1356)
Show SMILES CC(C)[C@@H](NC(=O)CC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
Show InChI InChI=1S/C23H35ClN2O4/c1-15(2)19(25-18(27)13-22(5,6)29)20(28)26-12-11-23(30,21(3,4)14-26)16-7-9-17(24)10-8-16/h7-10,15,19,29-30H,11-14H2,1-6H3,(H,25,27)/t19-,23+/m1/s1
Affinity DataEC50:  2.30E+3nMAssay Description:Transactivation of human full-length PXR transfected in human HepG2 cells after 24 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair