Compile Data Set for Download or QSAR

PubMed code 30792038

Found 65 hits of Enzyme Inhibition Constant Data   

TargetCytochrome P450 2D6(Homo sapiens (Human))
King's College

Curated by ChEMBL
LigandPNGBDBM50526314(CHEMBL4459692 | US10752616, Code No. BHBA-001)
Show SMILES Cc1ccc(C)c2oc(cc12)-c1nc(no1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C19H14N2O4/c1-10-3-4-11(2)16-14(10)9-15(24-16)18-20-17(21-25-18)12-5-7-13(8-6-12)19(22)23/h3-9H,1-2H3,(H,22,23)
Affinity DataIC50: 2.50E+4nMAssay Description:Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysisMore data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
King's College

Curated by ChEMBL
LigandPNGBDBM50526314(CHEMBL4459692 | US10752616, Code No. BHBA-001)
Show SMILES Cc1ccc(C)c2oc(cc12)-c1nc(no1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C19H14N2O4/c1-10-3-4-11(2)16-14(10)9-15(24-16)18-20-17(21-25-18)12-5-7-13(8-6-12)19(22)23/h3-9H,1-2H3,(H,22,23)
Affinity DataIC50: 2.50E+4nMAssay Description:Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysisMore data for this Ligand-Target Pair
TargetCytochrome P450 2C19(Homo sapiens (Human))
King's College

Curated by ChEMBL
LigandPNGBDBM50526314(CHEMBL4459692 | US10752616, Code No. BHBA-001)
Show SMILES Cc1ccc(C)c2oc(cc12)-c1nc(no1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C19H14N2O4/c1-10-3-4-11(2)16-14(10)9-15(24-16)18-20-17(21-25-18)12-5-7-13(8-6-12)19(22)23/h3-9H,1-2H3,(H,22,23)
Affinity DataIC50: 2.50E+4nMAssay Description:Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysisMore data for this Ligand-Target Pair
TargetCytochrome P450 1A2(Homo sapiens (Human))
King's College

Curated by ChEMBL
LigandPNGBDBM50526314(CHEMBL4459692 | US10752616, Code No. BHBA-001)
Show SMILES Cc1ccc(C)c2oc(cc12)-c1nc(no1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C19H14N2O4/c1-10-3-4-11(2)16-14(10)9-15(24-16)18-20-17(21-25-18)12-5-7-13(8-6-12)19(22)23/h3-9H,1-2H3,(H,22,23)
Affinity DataIC50: 2.50E+4nMAssay Description:Inhibition of CYP1A2 in human liver microsomes by LC-MS/MS analysisMore data for this Ligand-Target Pair
TargetCytochrome P450 2C9(Homo sapiens (Human))
King's College

Curated by ChEMBL
LigandPNGBDBM50526314(CHEMBL4459692 | US10752616, Code No. BHBA-001)
Show SMILES Cc1ccc(C)c2oc(cc12)-c1nc(no1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C19H14N2O4/c1-10-3-4-11(2)16-14(10)9-15(24-16)18-20-17(21-25-18)12-5-7-13(8-6-12)19(22)23/h3-9H,1-2H3,(H,22,23)
Affinity DataIC50: 2.50E+4nMAssay Description:Inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysisMore data for this Ligand-Target Pair
TargetRetinoic acid receptor beta(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526313(CHEMBL4469143 | US10752616, Code No. BHBA-006)
Show SMILES Cc1cc(ccc1C(O)=O)-c1noc(n1)-c1cc2c(C)ccc(C)c2o1
Show InChI InChI=1S/C20H16N2O4/c1-10-4-5-11(2)17-15(10)9-16(25-17)19-21-18(22-26-19)13-6-7-14(20(23)24)12(3)8-13/h4-9H,1-3H3,(H,23,24)
Affinity DataEC50:  14nMAssay Description:Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor alpha(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526311(CHEMBL4588745)
Show SMILES CCOc1c(Cl)cc(cc1Cl)-c1nc(no1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C17H12Cl2N2O4/c1-2-24-14-12(18)7-11(8-13(14)19)16-20-15(21-25-16)9-3-5-10(6-4-9)17(22)23/h3-8H,2H2,1H3,(H,22,23)
Affinity DataEC50:  18nMAssay Description:Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor beta(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526325(CHEMBL4438880 | US10752616, Code No. BHBA-021)
Show SMILES Cc1ccc(C)c2sc(cc12)-c1nc(no1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C19H14N2O3S/c1-10-3-4-11(2)16-14(10)9-15(25-16)18-20-17(21-24-18)12-5-7-13(8-6-12)19(22)23/h3-9H,1-2H3,(H,22,23)
Affinity DataEC50:  3.40nMAssay Description:Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor beta(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526317(CHEMBL4437942)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)-c1nc(no1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H24N2O3/c1-22(2)11-12-23(3,4)18-13-16(9-10-17(18)22)20-24-19(25-28-20)14-5-7-15(8-6-14)21(26)27/h5-10,13H,11-12H2,1-4H3,(H,26,27)
Affinity DataEC50:  4.20E+3nMAssay Description:Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor gamma(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526319(CHEMBL4517145)
Show SMILES CCOc1c(Cl)cc(cc1Cl)-c1cnc(o1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C18H13Cl2NO4/c1-2-24-16-13(19)7-12(8-14(16)20)15-9-21-17(25-15)10-3-5-11(6-4-10)18(22)23/h3-9H,2H2,1H3,(H,22,23)
Affinity DataEC50:  45nMAssay Description:Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor beta(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526323(CHEMBL4539676)
Show SMILES CCOc1c(Cl)cc(cc1Cl)-c1csc(n1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C18H13Cl2NO3S/c1-2-24-16-13(19)7-12(8-14(16)20)15-9-25-17(21-15)10-3-5-11(6-4-10)18(22)23/h3-9H,2H2,1H3,(H,22,23)
Affinity DataEC50:  120nMAssay Description:Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor gamma(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526323(CHEMBL4539676)
Show SMILES CCOc1c(Cl)cc(cc1Cl)-c1csc(n1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C18H13Cl2NO3S/c1-2-24-16-13(19)7-12(8-14(16)20)15-9-25-17(21-15)10-3-5-11(6-4-10)18(22)23/h3-9H,2H2,1H3,(H,22,23)
Affinity DataEC50:  160nMAssay Description:Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor gamma(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526317(CHEMBL4437942)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)-c1nc(no1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H24N2O3/c1-22(2)11-12-23(3,4)18-13-16(9-10-17(18)22)20-24-19(25-28-20)14-5-7-15(8-6-14)21(26)27/h5-10,13H,11-12H2,1-4H3,(H,26,27)
Affinity DataEC50:  0.00430nMAssay Description:Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor gamma(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526327(CHEMBL4562084 | US10752616, Code No. BHBA-023)
Show SMILES Cc1ccc(C)c2oc(nc12)-c1nc(no1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C18H13N3O4/c1-9-3-4-10(2)14-13(9)19-16(24-14)17-20-15(21-25-17)11-5-7-12(8-6-11)18(22)23/h3-8H,1-2H3,(H,22,23)
Affinity DataEC50:  10nMAssay Description:Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor gamma(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526311(CHEMBL4588745)
Show SMILES CCOc1c(Cl)cc(cc1Cl)-c1nc(no1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C17H12Cl2N2O4/c1-2-24-14-12(18)7-11(8-13(14)19)16-20-15(21-25-16)9-3-5-10(6-4-9)17(22)23/h3-8H,2H2,1H3,(H,22,23)
Affinity DataEC50:  12nMAssay Description:Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor beta(Homo sapiens (Human))
King's College

Curated by ChEMBL
LigandPNGBDBM50526314(CHEMBL4459692 | US10752616, Code No. BHBA-001)
Show SMILES Cc1ccc(C)c2oc(cc12)-c1nc(no1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C19H14N2O4/c1-10-3-4-11(2)16-14(10)9-15(24-16)18-20-17(21-25-18)12-5-7-13(8-6-12)19(22)23/h3-9H,1-2H3,(H,22,23)
Affinity DataEC50:  2.10nMAssay Description:Transactivation of GAL4 DBD-fused human RARbeta-LBD expressed in HEK293 cells by beta-lactamase reporter gene based assayMore data for this Ligand-Target Pair
TargetRetinoic acid receptor beta(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526315(CHEMBL4439399 | US10752616, Code No. BHBA-019)
Show SMILES OC(=O)c1ccc(cc1)-c1noc(n1)-c1cc2c(ccc(F)c2o1)C(F)(F)F
Show InChI InChI=1S/C18H8F4N2O4/c19-12-6-5-11(18(20,21)22)10-7-13(27-14(10)12)16-23-15(24-28-16)8-1-3-9(4-2-8)17(25)26/h1-7H,(H,25,26)
Affinity DataEC50:  2.5nMAssay Description:Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor beta(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526319(CHEMBL4517145)
Show SMILES CCOc1c(Cl)cc(cc1Cl)-c1cnc(o1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C18H13Cl2NO4/c1-2-24-16-13(19)7-12(8-14(16)20)15-9-21-17(25-15)10-3-5-11(6-4-10)18(22)23/h3-9H,2H2,1H3,(H,22,23)
Affinity DataEC50:  28nMAssay Description:Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor alpha(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM31883(9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
Affinity DataEC50:  1.20nMAssay Description:Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
TargetRetinoic acid receptor gamma(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526321(CHEMBL4572914)
Show SMILES CC(C)(C)c1cc(cc(c1)C(C)(C)C)-c1nc(no1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H26N2O3/c1-22(2,3)17-11-16(12-18(13-17)23(4,5)6)20-24-19(25-28-20)14-7-9-15(10-8-14)21(26)27/h7-13H,1-6H3,(H,26,27)
Affinity DataEC50:  2.80nMAssay Description:Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor beta(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526324(CHEMBL4439947)
Show SMILES CCOc1c(Cl)cc(cc1Cl)-c1nnc(o1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C17H12Cl2N2O4/c1-2-24-14-12(18)7-11(8-13(14)19)16-21-20-15(25-16)9-3-5-10(6-4-9)17(22)23/h3-8H,2H2,1H3,(H,22,23)
Affinity DataEC50:  63nMAssay Description:Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor beta(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526318(CHEMBL4215742)
Show SMILES CCOc1c(Cl)cc(cc1Cl)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C16H13Cl2NO4/c1-2-23-14-12(17)7-10(8-13(14)18)15(20)19-11-5-3-9(4-6-11)16(21)22/h3-8H,2H2,1H3,(H,19,20)(H,21,22)
Affinity DataEC50:  1.23E+3nMAssay Description:Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
TargetRetinoic acid receptor alpha(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526315(CHEMBL4439399 | US10752616, Code No. BHBA-019)
Show SMILES OC(=O)c1ccc(cc1)-c1noc(n1)-c1cc2c(ccc(F)c2o1)C(F)(F)F
Show InChI InChI=1S/C18H8F4N2O4/c19-12-6-5-11(18(20,21)22)10-7-13(27-14(10)12)16-23-15(24-28-16)8-1-3-9(4-2-8)17(25)26/h1-7H,(H,25,26)
Affinity DataEC50:  19nMAssay Description:Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor alpha(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526321(CHEMBL4572914)
Show SMILES CC(C)(C)c1cc(cc(c1)C(C)(C)C)-c1nc(no1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H26N2O3/c1-22(2,3)17-11-16(12-18(13-17)23(4,5)6)20-24-19(25-28-20)14-7-9-15(10-8-14)21(26)27/h7-13H,1-6H3,(H,26,27)
Affinity DataEC50:  4nMAssay Description:Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor gamma(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526325(CHEMBL4438880 | US10752616, Code No. BHBA-021)
Show SMILES Cc1ccc(C)c2sc(cc12)-c1nc(no1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C19H14N2O3S/c1-10-3-4-11(2)16-14(10)9-15(25-16)18-20-17(21-24-18)12-5-7-13(8-6-12)19(22)23/h3-9H,1-2H3,(H,22,23)
Affinity DataEC50:  9nMAssay Description:Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor beta(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526312(CHEMBL4449668 | US10752616, Code No. BHBA-007)
Show SMILES Cc1ccc(C)c2oc(cc12)-c1nc(no1)-c1ccc(C(O)=O)c(F)c1
Show InChI InChI=1S/C19H13FN2O4/c1-9-3-4-10(2)16-13(9)8-15(25-16)18-21-17(22-26-18)11-5-6-12(19(23)24)14(20)7-11/h3-8H,1-2H3,(H,23,24)
Affinity DataEC50:  2.20nMAssay Description:Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor beta(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526314(CHEMBL4459692 | US10752616, Code No. BHBA-001)
Show SMILES Cc1ccc(C)c2oc(cc12)-c1nc(no1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C19H14N2O4/c1-10-3-4-11(2)16-14(10)9-15(24-16)18-20-17(21-25-18)12-5-7-13(8-6-12)19(22)23/h3-9H,1-2H3,(H,22,23)
Affinity DataEC50:  1.90nMAssay Description:Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
TargetRetinoic acid receptor gamma(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526318(CHEMBL4215742)
Show SMILES CCOc1c(Cl)cc(cc1Cl)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C16H13Cl2NO4/c1-2-23-14-12(17)7-10(8-13(14)18)15(20)19-11-5-3-9(4-6-11)16(21)22/h3-8H,2H2,1H3,(H,19,20)(H,21,22)
Affinity DataEC50:  3.00E+4nMAssay Description:Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
TargetRetinoic acid receptor beta(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50048292(6-[4-Methoxy-3-(1-methyl-cyclohexyl)-phenyl]-napht...)
Show SMILES COc1ccc(cc1C1(C)CCCCC1)-c1ccc2cc(ccc2c1)C(O)=O
Show InChI InChI=1S/C25H26O3/c1-25(12-4-3-5-13-25)22-16-20(10-11-23(22)28-2)18-6-7-19-15-21(24(26)27)9-8-17(19)14-18/h6-11,14-16H,3-5,12-13H2,1-2H3,(H,26,27)
Affinity DataEC50:  0.830nMAssay Description:Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
TargetRetinoic acid receptor beta(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526327(CHEMBL4562084 | US10752616, Code No. BHBA-023)
Show SMILES Cc1ccc(C)c2oc(nc12)-c1nc(no1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C18H13N3O4/c1-9-3-4-10(2)14-13(9)19-16(24-14)17-20-15(21-25-17)11-5-7-12(8-6-11)18(22)23/h3-8H,1-2H3,(H,22,23)
Affinity DataEC50:  11nMAssay Description:Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor alpha(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526312(CHEMBL4449668 | US10752616, Code No. BHBA-007)
Show SMILES Cc1ccc(C)c2oc(cc12)-c1nc(no1)-c1ccc(C(O)=O)c(F)c1
Show InChI InChI=1S/C19H13FN2O4/c1-9-3-4-10(2)16-13(9)8-15(25-16)18-21-17(22-26-18)11-5-6-12(19(23)24)14(20)7-11/h3-8H,1-2H3,(H,23,24)
Affinity DataEC50:  16nMAssay Description:Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor alpha(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526314(CHEMBL4459692 | US10752616, Code No. BHBA-001)
Show SMILES Cc1ccc(C)c2oc(cc12)-c1nc(no1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C19H14N2O4/c1-10-3-4-11(2)16-14(10)9-15(24-16)18-20-17(21-25-18)12-5-7-13(8-6-12)19(22)23/h3-9H,1-2H3,(H,22,23)
Affinity DataEC50:  26nMAssay Description:Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
TargetRetinoic acid receptor gamma(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526320(CHEMBL4448702)
Show SMILES Cc1cc(ccc1-c1noc(n1)-c1cc2c(C)ccc(C)c2o1)C(O)=O
Show InChI InChI=1S/C20H16N2O4/c1-10-4-5-11(2)17-15(10)9-16(25-17)19-21-18(22-26-19)14-7-6-13(20(23)24)8-12(14)3/h4-9H,1-3H3,(H,23,24)
Affinity DataEC50:  13nMAssay Description:Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor alpha(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50413272(AC-261066 | CHEMBL198997)
Show SMILES CCCCOCCOc1nc(sc1C)-c1ccc(C(O)=O)c(F)c1
Show InChI InChI=1S/C17H20FNO4S/c1-3-4-7-22-8-9-23-15-11(2)24-16(19-15)12-5-6-13(17(20)21)14(18)10-12/h5-6,10H,3-4,7-9H2,1-2H3,(H,20,21)
Affinity DataEC50:  70nMAssay Description:Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
TargetRetinoic acid receptor alpha(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526326(CHEMBL4590840)
Show SMILES CCOc1c(Cl)cc(cc1Cl)-c1c[nH]c(n1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C18H14Cl2N2O3/c1-2-25-16-13(19)7-12(8-14(16)20)15-9-21-17(22-15)10-3-5-11(6-4-10)18(23)24/h3-9H,2H2,1H3,(H,21,22)(H,23,24)
Affinity DataEC50:  594nMAssay Description:Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor gamma(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526315(CHEMBL4439399 | US10752616, Code No. BHBA-019)
Show SMILES OC(=O)c1ccc(cc1)-c1noc(n1)-c1cc2c(ccc(F)c2o1)C(F)(F)F
Show InChI InChI=1S/C18H8F4N2O4/c19-12-6-5-11(18(20,21)22)10-7-13(27-14(10)12)16-23-15(24-28-16)8-1-3-9(4-2-8)17(25)26/h1-7H,(H,25,26)
Affinity DataEC50:  7.60nMAssay Description:Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor alpha(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50048292(6-[4-Methoxy-3-(1-methyl-cyclohexyl)-phenyl]-napht...)
Show SMILES COc1ccc(cc1C1(C)CCCCC1)-c1ccc2cc(ccc2c1)C(O)=O
Show InChI InChI=1S/C25H26O3/c1-25(12-4-3-5-13-25)22-16-20(10-11-23(22)28-2)18-6-7-19-15-21(24(26)27)9-8-17(19)14-18/h6-11,14-16H,3-5,12-13H2,1-2H3,(H,26,27)
Affinity DataEC50:  9.20nMAssay Description:Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
TargetRetinoic acid receptor alpha(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526320(CHEMBL4448702)
Show SMILES Cc1cc(ccc1-c1noc(n1)-c1cc2c(C)ccc(C)c2o1)C(O)=O
Show InChI InChI=1S/C20H16N2O4/c1-10-4-5-11(2)17-15(10)9-16(25-17)19-21-18(22-26-19)14-7-6-13(20(23)24)8-12(14)3/h4-9H,1-3H3,(H,23,24)
Affinity DataEC50:  600nMAssay Description:Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor gamma(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526322(CHEMBL4442948)
Show SMILES CCOc1c(Cl)cc(cc1Cl)-c1noc(n1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C17H12Cl2N2O4/c1-2-24-14-12(18)7-11(8-13(14)19)15-20-16(25-21-15)9-3-5-10(6-4-9)17(22)23/h3-8H,2H2,1H3,(H,22,23)
Affinity DataEC50:  5.40nMAssay Description:Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor gamma(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526314(CHEMBL4459692 | US10752616, Code No. BHBA-001)
Show SMILES Cc1ccc(C)c2oc(cc12)-c1nc(no1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C19H14N2O4/c1-10-3-4-11(2)16-14(10)9-15(24-16)18-20-17(21-25-18)12-5-7-13(8-6-12)19(22)23/h3-9H,1-2H3,(H,22,23)
Affinity DataEC50:  13nMAssay Description:Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
TargetRetinoic acid receptor alpha(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526325(CHEMBL4438880 | US10752616, Code No. BHBA-021)
Show SMILES Cc1ccc(C)c2sc(cc12)-c1nc(no1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C19H14N2O3S/c1-10-3-4-11(2)16-14(10)9-15(25-16)18-20-17(21-24-18)12-5-7-13(8-6-12)19(22)23/h3-9H,1-2H3,(H,22,23)
Affinity DataEC50:  30nMAssay Description:Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor alpha(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526327(CHEMBL4562084 | US10752616, Code No. BHBA-023)
Show SMILES Cc1ccc(C)c2oc(nc12)-c1nc(no1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C18H13N3O4/c1-9-3-4-10(2)14-13(9)19-16(24-14)17-20-15(21-25-17)11-5-7-12(8-6-11)18(22)23/h3-8H,1-2H3,(H,22,23)
Affinity DataEC50:  114nMAssay Description:Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor gamma(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526316(CHEMBL4531897)
Show SMILES Cc1ccc(C)c2oc(cc12)-c1nc(no1)-c1ccc(cc1F)C(O)=O
Show InChI InChI=1S/C19H13FN2O4/c1-9-3-4-10(2)16-13(9)8-15(25-16)18-21-17(22-26-18)12-6-5-11(19(23)24)7-14(12)20/h3-8H,1-2H3,(H,23,24)
Affinity DataEC50:  5.5nMAssay Description:Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor beta(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526311(CHEMBL4588745)
Show SMILES CCOc1c(Cl)cc(cc1Cl)-c1nc(no1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C17H12Cl2N2O4/c1-2-24-14-12(18)7-11(8-13(14)19)16-20-15(21-25-16)9-3-5-10(6-4-9)17(22)23/h3-8H,2H2,1H3,(H,22,23)
Affinity DataEC50:  1.5nMAssay Description:Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor gamma(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526313(CHEMBL4469143 | US10752616, Code No. BHBA-006)
Show SMILES Cc1cc(ccc1C(O)=O)-c1noc(n1)-c1cc2c(C)ccc(C)c2o1
Show InChI InChI=1S/C20H16N2O4/c1-10-4-5-11(2)17-15(10)9-16(25-17)19-21-18(22-26-19)13-6-7-14(20(23)24)12(3)8-13/h4-9H,1-3H3,(H,23,24)
Affinity DataEC50:  6.40nMAssay Description:Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor beta(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50413272(AC-261066 | CHEMBL198997)
Show SMILES CCCCOCCOc1nc(sc1C)-c1ccc(C(O)=O)c(F)c1
Show InChI InChI=1S/C17H20FNO4S/c1-3-4-7-22-8-9-23-15-11(2)24-16(19-15)12-5-6-13(17(20)21)14(18)10-12/h5-6,10H,3-4,7-9H2,1-2H3,(H,20,21)
Affinity DataEC50:  12nMAssay Description:Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
TargetRetinoic acid receptor alpha(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526316(CHEMBL4531897)
Show SMILES Cc1ccc(C)c2oc(cc12)-c1nc(no1)-c1ccc(cc1F)C(O)=O
Show InChI InChI=1S/C19H13FN2O4/c1-9-3-4-10(2)16-13(9)8-15(25-16)18-21-17(22-26-18)12-6-5-11(19(23)24)7-14(12)20/h3-8H,1-2H3,(H,23,24)
Affinity DataEC50:  61nMAssay Description:Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor alpha(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526317(CHEMBL4437942)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)-c1nc(no1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C23H24N2O3/c1-22(2)11-12-23(3,4)18-13-16(9-10-17(18)22)20-24-19(25-28-20)14-5-7-15(8-6-14)21(26)27/h5-10,13H,11-12H2,1-4H3,(H,26,27)
Affinity DataEC50:  18nMAssay Description:Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetRetinoic acid receptor gamma(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50413272(AC-261066 | CHEMBL198997)
Show SMILES CCCCOCCOc1nc(sc1C)-c1ccc(C(O)=O)c(F)c1
Show InChI InChI=1S/C17H20FNO4S/c1-3-4-7-22-8-9-23-15-11(2)24-16(19-15)12-5-6-13(17(20)21)14(18)10-12/h5-6,10H,3-4,7-9H2,1-2H3,(H,20,21)
Affinity DataEC50:  5.80nMAssay Description:Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
TargetRetinoic acid receptor alpha(Mus musculus)
King's College

Curated by ChEMBL
LigandPNGBDBM50526322(CHEMBL4442948)
Show SMILES CCOc1c(Cl)cc(cc1Cl)-c1noc(n1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C17H12Cl2N2O4/c1-2-24-14-12(18)7-11(8-13(14)19)15-20-16(25-21-15)9-3-5-10(6-4-9)17(22)23/h3-8H,2H2,1H3,(H,22,23)
Affinity DataEC50:  31nMAssay Description:Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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