Compile Data Set for Download or QSAR
Found 17 Enz. Inhib. hit(s) with Target = 'Retinoic acid receptor, alpha, isoform CRA_b'
TargetRetinoic acid receptor, alpha, isoform CRA_b(Rattus norvegicus)
Ligand Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50133122(5-[2'-(2,2-Difluoro-ethoxy)-3',5'-diisopropyl-biph...)
Show SMILES CC(C)c1cc(C(C)C)c(OCC(F)F)c(c1)-c1ccccc1\C=C\C(\C)=C\C(O)=O
Show InChI InChI=1S/C26H30F2O3/c1-16(2)20-13-22(17(3)4)26(31-15-24(27)28)23(14-20)21-9-7-6-8-19(21)11-10-18(5)12-25(29)30/h6-14,16-17,24H,15H2,1-5H3,(H,29,30)/b11-10+,18-12+
Affinity DataKi: >1.00E+3nMAssay Description:Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRAMore data for this Ligand-Target Pair
TargetRetinoic acid receptor, alpha, isoform CRA_b(Rattus norvegicus)
Ligand Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50032671(6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPH...)
Show SMILES Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
Affinity DataKi: >1.00E+3nMAssay Description:Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRAMore data for this Ligand-Target Pair
TargetRetinoic acid receptor, alpha, isoform CRA_b(Rattus norvegicus)
Ligand Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50133126(5-[2-(3,5-Diisopropyl-2-propoxy-phenyl)-cyclopent-...)
Show SMILES CCCOc1c(cc(cc1C1=C(CCC1)\C=C\C(\C)=C\C(O)=O)C(C)C)C(C)C
Show InChI InChI=1S/C26H36O3/c1-7-13-29-26-23(18(4)5)15-21(17(2)3)16-24(26)22-10-8-9-20(22)12-11-19(6)14-25(27)28/h11-12,14-18H,7-10,13H2,1-6H3,(H,27,28)/b12-11+,19-14+
Affinity DataKi:  1.40E+3nMAssay Description:Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRAMore data for this Ligand-Target Pair
TargetRetinoic acid receptor, alpha, isoform CRA_b(Rattus norvegicus)
Ligand Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50133114(5-{2-[2-(3-Fluoro-propoxy)-3,5-diisopropyl-phenyl]...)
Show SMILES CC(C)c1cc(C(C)C)c(OCCCF)c(c1)C1=C(CCC1)\C=C\C(\C)=C\C(O)=O
Show InChI InChI=1S/C26H35FO3/c1-17(2)21-15-23(18(3)4)26(30-13-7-12-27)24(16-21)22-9-6-8-20(22)11-10-19(5)14-25(28)29/h10-11,14-18H,6-9,12-13H2,1-5H3,(H,28,29)/b11-10+,19-14+
Affinity DataKi:  2.48E+3nMAssay Description:Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRAMore data for this Ligand-Target Pair
TargetRetinoic acid receptor, alpha, isoform CRA_b(Rattus norvegicus)
Ligand Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50133118(5-{3-[2-(2,2-Difluoro-ethoxy)-3,5-diisopropyl-phen...)
Show SMILES CC(C)c1cc(C(C)C)c(OCC(F)F)c(c1)-c1ccsc1\C=C\C(\C)=C\C(O)=O
Show InChI InChI=1S/C24H28F2O3S/c1-14(2)17-11-19(15(3)4)24(29-13-22(25)26)20(12-17)18-8-9-30-21(18)7-6-16(5)10-23(27)28/h6-12,14-15,22H,13H2,1-5H3,(H,27,28)/b7-6+,16-10+
Affinity DataKi:  2.57E+3nMAssay Description:Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRAMore data for this Ligand-Target Pair
TargetRetinoic acid receptor, alpha, isoform CRA_b(Rattus norvegicus)
Ligand Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50129720((2E,4E,6Z)-7-[3,5-Di-tert-butyl-2-(2,2-difluoro-et...)
Show SMILES C\C(\C=C\C=C(\C)c1cc(cc(c1OCC(F)F)C(C)(C)C)C(C)(C)C)=C/C(O)=O
Show InChI InChI=1S/C25H34F2O3/c1-16(12-22(28)29)10-9-11-17(2)19-13-18(24(3,4)5)14-20(25(6,7)8)23(19)30-15-21(26)27/h9-14,21H,15H2,1-8H3,(H,28,29)/b10-9+,16-12+,17-11-
Affinity DataKi:  2.75E+3nMAssay Description:Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRAMore data for this Ligand-Target Pair
TargetRetinoic acid receptor, alpha, isoform CRA_b(Rattus norvegicus)
Ligand Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50133127(5-{3-[2-(3-Fluoro-propoxy)-3,5-diisopropyl-phenyl]...)
Show SMILES CC(C)c1cc(C(C)C)c(OCCCF)c(c1)-c1ccsc1\C=C\C(\C)=C\C(O)=O
Show InChI InChI=1S/C25H31FO3S/c1-16(2)19-14-21(17(3)4)25(29-11-6-10-26)22(15-19)20-9-12-30-23(20)8-7-18(5)13-24(27)28/h7-9,12-17H,6,10-11H2,1-5H3,(H,27,28)/b8-7+,18-13+
Affinity DataKi:  3.41E+3nMAssay Description:Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRAMore data for this Ligand-Target Pair
TargetRetinoic acid receptor, alpha, isoform CRA_b(Rattus norvegicus)
Ligand Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50133120(5-{3-[3,5-Diisopropyl-2-(2,2,2-trifluoro-ethoxy)-p...)
Show SMILES CC(C)c1cc(C(C)C)c(OCC(F)(F)F)c(c1)-c1ccsc1\C=C\C(\C)=C\C(O)=O
Show InChI InChI=1S/C24H27F3O3S/c1-14(2)17-11-19(15(3)4)23(30-13-24(25,26)27)20(12-17)18-8-9-31-21(18)7-6-16(5)10-22(28)29/h6-12,14-15H,13H2,1-5H3,(H,28,29)/b7-6+,16-10+
Affinity DataKi:  3.44E+3nMAssay Description:Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRAMore data for this Ligand-Target Pair
TargetRetinoic acid receptor, alpha, isoform CRA_b(Rattus norvegicus)
Ligand Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50133117(5-{2-[2-(3-Fluoro-propoxy)-3,5-diisopropyl-phenyl]...)
Show SMILES CC(C)c1cc(C(C)C)c(OCCCF)c(c1)-c1occc1\C=C\C(\C)=C\C(O)=O
Show InChI InChI=1S/C25H31FO4/c1-16(2)20-14-21(17(3)4)25(29-11-6-10-26)22(15-20)24-19(9-12-30-24)8-7-18(5)13-23(27)28/h7-9,12-17H,6,10-11H2,1-5H3,(H,27,28)/b8-7+,18-13+
Affinity DataKi:  3.67E+3nMAssay Description:Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRAMore data for this Ligand-Target Pair
TargetRetinoic acid receptor, alpha, isoform CRA_b(Rattus norvegicus)
Ligand Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50133128(5-{2-[2-(2,2-Difluoro-ethoxy)-3,5-diisopropyl-phen...)
Show SMILES CC(C)c1cc(C(C)C)c(OCC(F)F)c(c1)C1=C(CCC1)\C=C\C(\C)=C\C(O)=O
Show InChI InChI=1S/C25H32F2O3/c1-15(2)19-12-21(16(3)4)25(30-14-23(26)27)22(13-19)20-8-6-7-18(20)10-9-17(5)11-24(28)29/h9-13,15-16,23H,6-8,14H2,1-5H3,(H,28,29)/b10-9+,17-11+
Affinity DataKi:  3.73E+3nMAssay Description:Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRAMore data for this Ligand-Target Pair
TargetRetinoic acid receptor, alpha, isoform CRA_b(Rattus norvegicus)
Ligand Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50133116((2E,4E)-5-{3-[3,5-Di-tert-butyl-2-(3,3-difluoro-pr...)
Show SMILES C\C(\C=C\c1sccc1-c1cc(cc(c1OCCC(F)F)C(C)(C)C)C(C)(C)C)=C/C(O)=O
Show InChI InChI=1S/C27H34F2O3S/c1-17(14-24(30)31)8-9-22-19(11-13-33-22)20-15-18(26(2,3)4)16-21(27(5,6)7)25(20)32-12-10-23(28)29/h8-9,11,13-16,23H,10,12H2,1-7H3,(H,30,31)/b9-8+,17-14+
Affinity DataKi:  5.41E+3nMAssay Description:Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRAMore data for this Ligand-Target Pair
TargetRetinoic acid receptor, alpha, isoform CRA_b(Rattus norvegicus)
Ligand Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50133121(5-{3-[3-tert-Butyl-2-(2,2-difluoro-ethoxy)-5-ethyl...)
Show SMILES CCc1cc(-c2ccsc2\C=C\C(\C)=C\C(O)=O)c(OCC(F)F)c(c1)C(C)(C)C
Show InChI InChI=1S/C24H28F2O3S/c1-6-16-12-18(23(29-14-21(25)26)19(13-16)24(3,4)5)17-9-10-30-20(17)8-7-15(2)11-22(27)28/h7-13,21H,6,14H2,1-5H3,(H,27,28)/b8-7+,15-11+
Affinity DataKi:  5.65E+3nMAssay Description:Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRAMore data for this Ligand-Target Pair
TargetRetinoic acid receptor, alpha, isoform CRA_b(Rattus norvegicus)
Ligand Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50133115(5-[2'-(3-Fluoro-propoxy)-3',5'-diisopropyl-bipheny...)
Show SMILES CC(C)c1cc(C(C)C)c(OCCCF)c(c1)-c1ccccc1\C=C\C(\C)=C\C(O)=O
Show InChI InChI=1S/C27H33FO3/c1-18(2)22-16-24(19(3)4)27(31-14-8-13-28)25(17-22)23-10-7-6-9-21(23)12-11-20(5)15-26(29)30/h6-7,9-12,15-19H,8,13-14H2,1-5H3,(H,29,30)/b12-11+,20-15+
Affinity DataKi:  7.50E+3nMAssay Description:Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRAMore data for this Ligand-Target Pair
TargetRetinoic acid receptor, alpha, isoform CRA_b(Rattus norvegicus)
Ligand Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50133119(5-{2-[3,5-Diisopropyl-2-(2,2,2-trifluoro-ethoxy)-p...)
Show SMILES CC(C)c1cc(C(C)C)c(OCC(F)(F)F)c(c1)C1=C(CCC1)\C=C\C(\C)=C\C(O)=O
Show InChI InChI=1S/C25H31F3O3/c1-15(2)19-12-21(16(3)4)24(31-14-25(26,27)28)22(13-19)20-8-6-7-18(20)10-9-17(5)11-23(29)30/h9-13,15-16H,6-8,14H2,1-5H3,(H,29,30)/b10-9+,17-11+
Affinity DataKi:  8.79E+3nMAssay Description:Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRAMore data for this Ligand-Target Pair
TargetRetinoic acid receptor, alpha, isoform CRA_b(Rattus norvegicus)
Ligand Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50133123(5-{3-[3-tert-Butyl-5-ethyl-2-(3-fluoro-propoxy)-ph...)
Show SMILES CCc1cc(-c2ccsc2\C=C\C(\C)=C\C(O)=O)c(OCCCF)c(c1)C(C)(C)C
Show InChI InChI=1S/C25H31FO3S/c1-6-18-15-20(24(29-12-7-11-26)21(16-18)25(3,4)5)19-10-13-30-22(19)9-8-17(2)14-23(27)28/h8-10,13-16H,6-7,11-12H2,1-5H3,(H,27,28)/b9-8+,17-14+
Affinity DataKi: >1.00E+4nMAssay Description:Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRAMore data for this Ligand-Target Pair
TargetRetinoic acid receptor, alpha, isoform CRA_b(Rattus norvegicus)
Ligand Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50133124(5-[3',5'-Di-tert-butyl-2'-(3-fluoro-propoxy)-biphe...)
Show SMILES C\C(\C=C\c1ccccc1-c1cc(cc(c1OCCCF)C(C)(C)C)C(C)(C)C)=C/C(O)=O
Show InChI InChI=1S/C29H37FO3/c1-20(17-26(31)32)13-14-21-11-8-9-12-23(21)24-18-22(28(2,3)4)19-25(29(5,6)7)27(24)33-16-10-15-30/h8-9,11-14,17-19H,10,15-16H2,1-7H3,(H,31,32)/b14-13+,20-17+
Affinity DataKi: >1.00E+4nMAssay Description:Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRAMore data for this Ligand-Target Pair
TargetRetinoic acid receptor, alpha, isoform CRA_b(Rattus norvegicus)
Ligand Pharmaceuticals Inc

Curated by ChEMBL
LigandPNGBDBM50133125(5-{3-[3,5-Diisopropyl-2-(2,2,2-trifluoro-ethoxy)-p...)
Show SMILES CC(C)c1cc(C(C)C)c(OCC(F)(F)F)c(c1)-c1cnccc1\C=C\C(\C)=C\C(O)=O
Show InChI InChI=1S/C25H28F3NO3/c1-15(2)19-11-20(16(3)4)24(32-14-25(26,27)28)21(12-19)22-13-29-9-8-18(22)7-6-17(5)10-23(30)31/h6-13,15-16H,14H2,1-5H3,(H,30,31)/b7-6+,17-10+
Affinity DataKi: >1.00E+4nMAssay Description:Binding affinity for Retinoic acid receptor alpha was determined by competing with 3[H]-ATRAMore data for this Ligand-Target Pair