Compile Data Set for Download or QSAR
Found 5 of ki for UniProtKB: O75469
TargetNuclear receptor subfamily 1 group I member 2(Homo sapiens (Human))
Westfalische Wilhelms-Universitat

Curated by ChEMBL
LigandPNGBDBM50377913(HYPERFORIN)
Show SMILES CC(C)C(=O)[C@@]12C(=O)C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O
Show InChI InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-28H,12,16-17,19-21H2,1-11H3/t27-,28?,33+,34+,35-/m0/s1
Affinity DataKi:  27nMAssay Description:Binding affinity to pregnane receptor in human hepatocytesMore data for this Ligand-Target Pair
TargetNuclear receptor subfamily 1 group I member 2(Homo sapiens (Human))
Westfalische Wilhelms-Universitat

Curated by ChEMBL
LigandPNGBDBM50377913(HYPERFORIN)
Show SMILES CC(C)C(=O)[C@@]12C(=O)C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O
Show InChI InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-28H,12,16-17,19-21H2,1-11H3/t27-,28?,33+,34+,35-/m0/s1
Affinity DataKi:  27nMAssay Description:Displacement of [3H]SR12813 from human PXR by scintillation proximity competition binding assayMore data for this Ligand-Target Pair
TargetNuclear receptor subfamily 1 group I member 2(Homo sapiens (Human))
Westfalische Wilhelms-Universitat

Curated by ChEMBL
LigandPNGBDBM19992(2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methy...)
Show SMILES OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)
Affinity DataKi:  2.00E+3nMAssay Description:Binding affinity to PXR by scintillation proximity binding assayMore data for this Ligand-Target Pair
TargetNuclear receptor subfamily 1 group I member 2(Homo sapiens (Human))
Westfalische Wilhelms-Universitat

Curated by ChEMBL
LigandPNGBDBM50300577((R)-2-(3-(4-((2-chloro-3-(trifluoromethyl)benzyl)(...)
Show SMILES C[C@H](CCN(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F)Oc1cccc(CC(O)=O)c1
Show InChI InChI=1S/C34H33ClF3NO3/c1-24(42-29-16-8-10-25(20-29)21-32(40)41)18-19-39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m1/s1
Affinity DataKi: >1.00E+4nMAssay Description:Binding affinity to PXR by scintillation proximity binding assayMore data for this Ligand-Target Pair
TargetNuclear receptor subfamily 1 group I member 2(Homo sapiens (Human))
Westfalische Wilhelms-Universitat

Curated by ChEMBL
LigandPNGBDBM50300575((R)-2-(3-(3-((2-chloro-3-(trifluoromethyl)benzyl)(...)
Show SMILES C[C@H](CCOc1cccc(CC(O)=O)c1)N(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m1/s1
Affinity DataKi: >1.00E+4nMAssay Description:Binding affinity to PXR by scintillation proximity binding assayMore data for this Ligand-Target Pair