Compile Data Set for Download or QSAR
Found 144 of ic50 for UniProtKB: P35398
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50460731(CHEMBL4225808)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2ccccc2Cl)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)17-13-11-16(12-14-17)15-22(31)29-26-30-23(18-7-3-5-9-20(18)27)25(35-26)24(32)19-8-4-6-10-21(19)28/h3-14H,2,15H2,1H3,(H,29,30,31)
Affinity DataIC50: 110nMAssay Description:Inverse agonist activity at GAL4-DNA binding domain-fused human RORalpha ligand binding domain expressed in HEK293T cells incubated for 20 hrs by luc...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

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 DataIC50: 200nMAssay Description:Inverse agonist activity at RORalpha (unknown origin) by M1H assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50502393(CHEMBL4562895)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@@H](NC(C)=O)C(=O)Nc1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H20F6N2O5S/c1-3-35(33,34)16-10-4-13(5-11-16)17(28-12(2)30)18(31)29-15-8-6-14(7-9-15)19(32,20(22,23)24)21(25,26)27/h4-11,17,32H,3H2,1-2H3,(H,28,30)(H,29,31)/t17-/m1/s1
Affinity DataIC50: 501nMAssay Description:Agonist activity at human His6-tcs-RORalpha LBD assessed as PGC1alpha peptide (130 to 154 residues) recruitment incubated for 1 hr by FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50368993(CHEMBL4163193)
Show SMILES CCS(=O)(=O)c1ccc(cc1)C(NC(C)=O)C(=O)Nc1cc(cs1)-c1cc(cnc1OCC(F)(F)F)C#N
Show InChI InChI=1S/C24H21F3N4O5S2/c1-3-38(34,35)18-6-4-16(5-7-18)21(30-14(2)32)22(33)31-20-9-17(12-37-20)19-8-15(10-28)11-29-23(19)36-13-24(25,26)27/h4-9,11-12,21H,3,13H2,1-2H3,(H,30,32)(H,31,33)
Affinity DataIC50: 600nMAssay Description:Inverse agonist activity at His6-tcs-human RORalpha LBD assessed as inhibition of biotinylated PGC1alpha (130 to 154 residues) peptide recruitment in...More data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50448405(CHEMBL3121750)
Show SMILES C[Si]1(C)CC[Si](C)(C)c2cc(ccc12)C(=O)Nc1ccccc1
Show InChI InChI=1S/C19H25NOSi2/c1-22(2)12-13-23(3,4)18-14-15(10-11-17(18)22)19(21)20-16-8-6-5-7-9-16/h5-11,14H,12-13H2,1-4H3,(H,20,21)
Affinity DataIC50: 1.30E+3nMAssay Description:Inverse agonist activity at human RORalpha expressed in HEK293 cells after 18 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50502410(CHEMBL4551507)
Show SMILES CCS(=O)(=O)c1ccc(cc1)C(N)C(=O)Nc1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C19H18F6N2O4S/c1-2-32(30,31)14-9-3-11(4-10-14)15(26)16(28)27-13-7-5-12(6-8-13)17(29,18(20,21)22)19(23,24)25/h3-10,15,29H,2,26H2,1H3,(H,27,28)
Affinity DataIC50: 1.59E+3nMAssay Description:Agonist activity at human His6-tcs-RORalpha LBD assessed as PGC1alpha peptide (130 to 154 residues) recruitment incubated for 1 hr by FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50524233(CHEMBL4465197)
Show SMILES CCCCCCC(=O)Nc1ccc(cc1)-c1ccc(cc1F)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H22F7NO2/c1-2-3-4-5-6-19(31)30-16-10-7-14(8-11-16)17-12-9-15(13-18(17)23)20(32,21(24,25)26)22(27,28)29/h7-13,32H,2-6H2,1H3,(H,30,31)
Affinity DataIC50: 1.74E+3nMAssay Description:Inverse agonist activity at Gal4-fused RORalpha LBD (unknown origin) expressed in 293T cells measured after 24 hrs by dual-luciferase reporter gene a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50502387(CHEMBL4458320)
Show SMILES CCS(=O)(=O)c1ccc(cc1)C(NC(=O)Cc1ccccc1)C(=O)Nc1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C27H24F6N2O5S/c1-2-41(39,40)21-14-8-18(9-15-21)23(35-22(36)16-17-6-4-3-5-7-17)24(37)34-20-12-10-19(11-13-20)25(38,26(28,29)30)27(31,32)33/h3-15,23,38H,2,16H2,1H3,(H,34,37)(H,35,36)
Affinity DataIC50: 2.00E+3nMAssay Description:Agonist activity at human His6-tcs-RORalpha LBD assessed as PGC1alpha peptide (130 to 154 residues) recruitment incubated for 1 hr by FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM19993(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
Affinity DataIC50: 2.00E+3nMAssay Description:Inhibition of RORa (unknown origin) assessed as inhibition of coactivator recruitment by GAL4-nuclear receptor LBD assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50502397(CHEMBL4463668)
Show SMILES CCS(=O)(=O)c1ccc(cc1)C(NC(C)=O)C(=O)Nc1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H20F6N2O5S/c1-3-35(33,34)16-10-4-13(5-11-16)17(28-12(2)30)18(31)29-15-8-6-14(7-9-15)19(32,20(22,23)24)21(25,26)27/h4-11,17,32H,3H2,1-2H3,(H,28,30)(H,29,31)
Affinity DataIC50: 2.51E+3nMAssay Description:Agonist activity at human His6-tcs-RORalpha LBD assessed as PGC1alpha peptide (130 to 154 residues) recruitment incubated for 1 hr by FRET assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM19993(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
Affinity DataIC50: 2.60E+3nMAssay Description:Inverse agonist activity at Gal4-fused RORalpha LBD (unknown origin) expressed in 293T cells measured after 24 hrs by dual-luciferase reporter gene a...More data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50281849(CHEMBL4175305)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cnc(O[C@@H](C)c3ccccc3)c(Cl)c2)cc1
Show InChI InChI=1S/C23H23ClN2O4S/c1-3-31(28,29)20-11-9-17(10-12-20)13-22(27)26-19-14-21(24)23(25-15-19)30-16(2)18-7-5-4-6-8-18/h4-12,14-16H,3,13H2,1-2H3,(H,26,27)/t16-/m0/s1
Affinity DataIC50: 4.11E+3nMAssay Description:Inverse agonist activity at human GAL4-DBD fused RORbeta LBD expressed in human Jurkat cells after 24 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50445895(CHEMBL3105674)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2)-c2ccccc2)cc1
Show InChI InChI=1S/C26H22N2O4S2/c1-2-34(31,32)21-15-13-18(14-16-21)17-22(29)27-26-28-23(19-9-5-3-6-10-19)25(33-26)24(30)20-11-7-4-8-12-20/h3-16H,2,17H2,1H3,(H,27,28,29)
Affinity DataIC50: 5.01E+3nMAssay Description:Inverse agonist activity at RORalpha (unknown origin) by M1H assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50445877(CHEMBL3105681)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)
Affinity DataIC50: 5.01E+3nMAssay Description:Inverse agonist activity at RORalpha (unknown origin) by M1H assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM19993(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
Affinity DataIC50: 5.01E+3nMAssay Description:Inverse agonist activity at RORalpha (unknown origin) by M1H assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50012273(CHEMBL1765174)
Show SMILES CCCCn1c2ccc(cc2c2cc(OC)ccc2c1=O)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H19F6NO3/c1-3-4-9-28-17-8-5-12(19(30,20(22,23)24)21(25,26)27)10-16(17)15-11-13(31-2)6-7-14(15)18(28)29/h5-8,10-11,30H,3-4,9H2,1-2H3
Affinity DataIC50: 5.30E+3nMAssay Description:Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50012276(CHEMBL3260001)
Show SMILES CCCCn1c2ccc(cc2c2cc(ccc2c1=O)C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H16F9NO2/c1-2-3-8-31-16-7-5-11(18(33,20(25,26)27)21(28,29)30)9-15(16)14-10-12(19(22,23)24)4-6-13(14)17(31)32/h4-7,9-10,33H,2-3,8H2,1H3
Affinity DataIC50: 5.50E+3nMAssay Description:Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50012275(CHEMBL3260000)
Show SMILES CCCCn1c2ccc(cc2c2cc(Cl)ccc2c1=O)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H16ClF6NO2/c1-2-3-8-28-16-7-4-11(18(30,19(22,23)24)20(25,26)27)9-15(16)14-10-12(21)5-6-13(14)17(28)29/h4-7,9-10,30H,2-3,8H2,1H3
Affinity DataIC50: 5.60E+3nMAssay Description:Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50235602(CHEMBL4101440)
Show SMILES CCCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCCC3CCCC3)C2=S)CN1
Show InChI InChI=1S/C28H44N4S/c1-2-11-27-29-21-25(30-27)17-8-9-18-31-22-26(20-24-14-4-3-5-15-24)32(28(31)33)19-10-16-23-12-6-7-13-23/h3-5,14-15,23,25-26H,2,6-13,16-22H2,1H3,(H,29,30)/t25-,26-/m0/s1
Affinity DataIC50: 5.80E+3nMAssay Description:Compound was tested for CETP inhibition by a precipitation method to separate lipoproteins after incubation of radiolabeled HDL with LDL and CETP.More data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50235608(CHEMBL4067306)
Show SMILES S=C1N(CCCC[C@H]2CNC(CCC3CCCC3)=N2)C[C@H](Cc2ccccc2)N1CCc1ccccc1
Show InChI InChI=1S/C32H44N4S/c37-32-35(21-10-9-17-29-24-33-31(34-29)19-18-26-13-7-8-14-26)25-30(23-28-15-5-2-6-16-28)36(32)22-20-27-11-3-1-4-12-27/h1-6,11-12,15-16,26,29-30H,7-10,13-14,17-25H2,(H,33,34)/t29-,30-/m0/s1
Affinity DataIC50: 6.00E+3nMAssay Description:Antagonist activity at human Gal4-fused DBD RORalpha LBD (Pro-211-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50092605(CHEMBL3586247)
Show SMILES CCCC[Si]1(CCCC)c2ccccc2-c2cc(ccc12)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H26F6OSi/c1-3-5-13-31(14-6-4-2)19-10-8-7-9-17(19)18-15-16(11-12-20(18)31)21(30,22(24,25)26)23(27,28)29/h7-12,15,30H,3-6,13-14H2,1-2H3
Affinity DataIC50: 6.20E+3nMAssay Description:Inverse agonist activity at human ROR-alpha1 transfected in HEK293 cells after 16 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50369033(CHEMBL4167096)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(cs2)-c2cc(cnc2OCC(F)(F)F)C#N)cc1
Show InChI InChI=1S/C22H18F3N3O4S2/c1-2-34(30,31)17-5-3-14(4-6-17)8-19(29)28-20-9-16(12-33-20)18-7-15(10-26)11-27-21(18)32-13-22(23,24)25/h3-7,9,11-12H,2,8,13H2,1H3,(H,28,29)
Affinity DataIC50: 6.20E+3nMAssay Description:Inverse agonist activity at His6-tcs-human RORalpha LBD assessed as inhibition of biotinylated PGC1alpha (130 to 154 residues) peptide recruitment in...More data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50012277(CHEMBL3260002)
Show SMILES CCCCn1c2ccc(cc2c2cc(O)ccc2c1=O)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H17F6NO3/c1-2-3-8-27-16-7-4-11(18(30,19(21,22)23)20(24,25)26)9-15(16)14-10-12(28)5-6-13(14)17(27)29/h4-7,9-10,28,30H,2-3,8H2,1H3
Affinity DataIC50: 6.40E+3nMAssay Description:Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50235609(CHEMBL4096280)
Show SMILES S=C1N(CCCC[C@H]2CNC(CC3CCCCC3)=N2)C[C@H](Cc2ccccc2)N1CCc1ccccc1
Show InChI InChI=1S/C32H44N4S/c37-32-35(20-11-10-18-29-24-33-31(34-29)23-28-16-8-3-9-17-28)25-30(22-27-14-6-2-7-15-27)36(32)21-19-26-12-4-1-5-13-26/h1-2,4-7,12-15,28-30H,3,8-11,16-25H2,(H,33,34)/t29-,30-/m0/s1
Affinity DataIC50: 6.40E+3nMAssay Description:Antagonist activity at human Gal4-fused DBD RORalpha LBD (Pro-211-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50235607(CHEMBL4091903)
Show SMILES Cc1cccc(CC2=N[C@@H](CCCCN3C[C@H](Cc4ccccc4)N(CCc4ccccc4)C3=S)CN2)c1
Show InChI InChI=1S/C33H40N4S/c1-26-11-10-16-29(21-26)23-32-34-24-30(35-32)17-8-9-19-36-25-31(22-28-14-6-3-7-15-28)37(33(36)38)20-18-27-12-4-2-5-13-27/h2-7,10-16,21,30-31H,8-9,17-20,22-25H2,1H3,(H,34,35)/t30-,31-/m0/s1
Affinity DataIC50: 6.80E+3nMAssay Description:Binding affinity against 5-hydroxytryptamine 3 receptor using [3H]BRL-43694 as radioligand in rat posterior cortexMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50235620(CHEMBL4063381)
Show SMILES Fc1cccc(CC2=N[C@@H](CCCCN3C[C@H](Cc4ccccc4)N(CCc4ccccc4)C3=S)CN2)c1
Show InChI InChI=1S/C32H37FN4S/c33-28-15-9-14-27(20-28)22-31-34-23-29(35-31)16-7-8-18-36-24-30(21-26-12-5-2-6-13-26)37(32(36)38)19-17-25-10-3-1-4-11-25/h1-6,9-15,20,29-30H,7-8,16-19,21-24H2,(H,34,35)/t29-,30-/m0/s1
Affinity DataIC50: 6.80E+3nMAssay Description:Antagonist activity at human Gal4-fused DBD RORalpha LBD (Pro-211-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50012260(CHEMBL1091939)
Show SMILES CCCCn1c2ccc(cc2c2ccccc2c1=O)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H17F6NO2/c1-2-3-10-27-16-9-8-12(18(29,19(21,22)23)20(24,25)26)11-15(16)13-6-4-5-7-14(13)17(27)28/h4-9,11,29H,2-3,10H2,1H3
Affinity DataIC50: 7.20E+3nMAssay Description:Inverse agonist activity at human ROR-alpha1 transfected in HEK293 cells after 16 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50235617(CHEMBL4083451)
Show SMILES CC(CC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C2=S)CN1)c1ccccc1
Show InChI InChI=1S/C34H42N4S/c1-27(30-17-9-4-10-18-30)23-33-35-25-31(36-33)19-11-12-21-37-26-32(24-29-15-7-3-8-16-29)38(34(37)39)22-20-28-13-5-2-6-14-28/h2-10,13-18,27,31-32H,11-12,19-26H2,1H3,(H,35,36)/t27?,31-,32-/m0/s1
Affinity DataIC50: 7.50E+3nMAssay Description:Antagonist activity at human Gal4-fused DBD RORalpha LBD (Pro-211-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50524247(CHEMBL4537738)
Show SMILES OC(c1ccc(c(F)c1)-c1ccc(NC(=O)Cc2ccccc2[N+]([O-])=O)cc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H15F7N2O4/c24-18-12-15(21(34,22(25,26)27)23(28,29)30)7-10-17(18)13-5-8-16(9-6-13)31-20(33)11-14-3-1-2-4-19(14)32(35)36/h1-10,12,34H,11H2,(H,31,33)
Affinity DataIC50: 7.57E+3nMAssay Description:Inverse agonist activity at Gal4-fused RORalpha LBD (unknown origin) expressed in 293T cells measured after 24 hrs by dual-luciferase reporter gene a...More data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50012279(CHEMBL1091940)
Show SMILES CCCCCCn1c2ccc(cc2c2ccccc2c1=O)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H21F6NO2/c1-2-3-4-7-12-29-18-11-10-14(20(31,21(23,24)25)22(26,27)28)13-17(18)15-8-5-6-9-16(15)19(29)30/h5-6,8-11,13,31H,2-4,7,12H2,1H3
Affinity DataIC50: 7.60E+3nMAssay Description:Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50012274(CHEMBL3259999)
Show SMILES CCCCn1c2ccc(cc2c2cc(C)ccc2c1=O)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H19F6NO2/c1-3-4-9-28-17-8-6-13(19(30,20(22,23)24)21(25,26)27)11-16(17)15-10-12(2)5-7-14(15)18(28)29/h5-8,10-11,30H,3-4,9H2,1-2H3
Affinity DataIC50: 7.60E+3nMAssay Description:Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50092607(CHEMBL3586250)
Show SMILES CCCC[Si]1(C)c2ccccc2-c2cc(ccc12)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H20F6OSi/c1-3-4-11-28(2)16-8-6-5-7-14(16)15-12-13(9-10-17(15)28)18(27,19(21,22)23)20(24,25)26/h5-10,12,27H,3-4,11H2,1-2H3
Affinity DataIC50: 7.70E+3nMAssay Description:Inverse agonist activity at human ROR-alpha1 transfected in HEK293 cells after 16 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50012248(CHEMBL1765167)
Show SMILES CCCCn1c2cc(OC)c(cc2c2ccccc2c1=O)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H19F6NO3/c1-3-4-9-28-16-11-17(31-2)15(19(30,20(22,23)24)21(25,26)27)10-14(16)12-7-5-6-8-13(12)18(28)29/h5-8,10-11,30H,3-4,9H2,1-2H3
Affinity DataIC50: 7.80E+3nMAssay Description:Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50235621(CHEMBL4071074)
Show SMILES COc1cccc(CC2=N[C@@H](CCCCN3C[C@H](Cc4ccccc4)N(CCc4ccccc4)C3=S)CN2)c1
Show InChI InChI=1S/C33H40N4OS/c1-38-31-17-10-15-28(22-31)23-32-34-24-29(35-32)16-8-9-19-36-25-30(21-27-13-6-3-7-14-27)37(33(36)39)20-18-26-11-4-2-5-12-26/h2-7,10-15,17,22,29-30H,8-9,16,18-21,23-25H2,1H3,(H,34,35)/t29-,30-/m0/s1
Affinity DataIC50: 8.00E+3nMAssay Description:Antagonist activity at human Gal4-fused DBD RORalpha LBD (Pro-211-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50235622(CHEMBL4085975)
Show SMILES CCCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCC3C4CC5CC(C4)CC3C5)C2=S)CN1
Show InChI InChI=1S/C32H48N4S/c1-2-8-31-33-21-28(34-31)11-6-7-13-35-22-29(20-23-9-4-3-5-10-23)36(32(35)37)14-12-30-26-16-24-15-25(18-26)19-27(30)17-24/h3-5,9-10,24-30H,2,6-8,11-22H2,1H3,(H,33,34)/t24?,25?,26?,27?,28-,29-,30?/m0/s1
Affinity DataIC50: 8.40E+3nMAssay Description:Antagonist activity at human Gal4-fused DBD RORalpha LBD (Pro-211-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50012239(CHEMBL1092222)
Show SMILES CCCCn1c2ccc(CC)cc2c2ccccc2c1=O
Show InChI InChI=1S/C19H21NO/c1-3-5-12-20-18-11-10-14(4-2)13-17(18)15-8-6-7-9-16(15)19(20)21/h6-11,13H,3-5,12H2,1-2H3
Affinity DataIC50: 9.00E+3nMAssay Description:Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50012238(CHEMBL1765175)
Show SMILES CCCCn1c2ccc(cc2c2c(OC)cccc2c1=O)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H19F6NO3/c1-3-4-10-28-15-9-8-12(19(30,20(22,23)24)21(25,26)27)11-14(15)17-13(18(28)29)6-5-7-16(17)31-2/h5-9,11,30H,3-4,10H2,1-2H3
Affinity DataIC50: 9.10E+3nMAssay Description:Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50092606(CHEMBL3586248)
Show SMILES C[Si]1(C)c2ccccc2-c2cc(ccc12)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H14F6OSi/c1-25(2)13-6-4-3-5-11(13)12-9-10(7-8-14(12)25)15(24,16(18,19)20)17(21,22)23/h3-9,24H,1-2H3
Affinity DataIC50: 9.40E+3nMAssay Description:Inverse agonist activity at human ROR-alpha1 transfected in HEK293 cells after 16 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50368995(CHEMBL4159819)
Show SMILES CCS(=O)(=O)c1ccc(cc1)[C@@H](NC(C)=O)C(=O)Nc1cc(cs1)-c1cccnc1OCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C29H26F3N3O6S2/c1-3-43(38,39)23-12-8-20(9-13-23)26(34-18(2)36)27(37)35-25-15-21(17-42-25)24-5-4-14-33-28(24)40-16-19-6-10-22(11-7-19)41-29(30,31)32/h4-15,17,26H,3,16H2,1-2H3,(H,34,36)(H,35,37)/t26-/m1/s1
Affinity DataIC50: 9.40E+3nMAssay Description:Inverse agonist activity at His6-tcs-human RORalpha LBD assessed as inhibition of biotinylated PGC1alpha (130 to 154 residues) peptide recruitment in...More data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50012260(CHEMBL1091939)
Show SMILES CCCCn1c2ccc(cc2c2ccccc2c1=O)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H17F6NO2/c1-2-3-10-27-16-9-8-12(18(29,19(21,22)23)20(24,25)26)11-15(16)13-6-4-5-7-14(13)17(27)28/h4-9,11,29H,2-3,10H2,1H3
Affinity DataIC50: 9.80E+3nMAssay Description:Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50235603(CHEMBL4091239)
Show SMILES Fc1ccc(CC2=N[C@@H](CCCCN3C[C@H](Cc4ccccc4)N(CCc4ccccc4)C3=S)CN2)cc1
Show InChI InChI=1S/C32H37FN4S/c33-28-16-14-27(15-17-28)22-31-34-23-29(35-31)13-7-8-19-36-24-30(21-26-11-5-2-6-12-26)37(32(36)38)20-18-25-9-3-1-4-10-25/h1-6,9-12,14-17,29-30H,7-8,13,18-24H2,(H,34,35)/t29-,30-/m0/s1
Affinity DataIC50: 9.90E+3nMAssay Description:Antagonist activity at human Gal4-fused DBD RORalpha LBD (Pro-211-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50012206(CHEMBL1093518)
Show SMILES OC(c1ccc2n(CC(F)(F)F)c(=O)c3ccccc3c2c1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H10F9NO2/c19-15(20,21)8-28-13-6-5-9(16(30,17(22,23)24)18(25,26)27)7-12(13)10-3-1-2-4-11(10)14(28)29/h1-7,30H,8H2
Affinity DataIC50: 9.90E+3nMAssay Description:Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50012268(CHEMBL1765172)
Show SMILES CCCCn1c2c(OC)cc(cc2c2ccccc2c1=O)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H19F6NO3/c1-3-4-9-28-17-15(13-7-5-6-8-14(13)18(28)29)10-12(11-16(17)31-2)19(30,20(22,23)24)21(25,26)27/h5-8,10-11,30H,3-4,9H2,1-2H3
Affinity DataIC50: 1.00E+4nMAssay Description:Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50177015(CHEMBL3814206 | US10144715, Compound 19-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of RORalpha receptor (unknown origin)More data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50203462(CHEMBL3931161)
Show SMILES CN(C)C(=O)c1ccc2n(nc(Oc3c(Cl)cccc3C(F)(F)F)c2c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H17ClF3N3O4/c1-30(2)22(32)14-8-11-19-16(12-14)21(29-31(19)15-9-6-13(7-10-15)23(33)34)35-20-17(24(26,27)28)4-3-5-18(20)25/h3-12H,1-2H3,(H,33,34)
Affinity DataIC50: 1.00E+4nMAssay Description:Inverse agonist activity at GAL4 DBD-fused RORalpha LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50203493(CHEMBL3912204)
Show SMILES CN(C)C(=O)c1ccc2n(nc(Oc3c(C)cccc3Cl)c2c1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H20ClN3O4/c1-14-5-4-6-19(25)21(14)32-22-18-13-16(23(29)27(2)3)9-12-20(18)28(26-22)17-10-7-15(8-11-17)24(30)31/h4-13H,1-3H3,(H,30,31)
Affinity DataIC50: 1.00E+4nMAssay Description:Inverse agonist activity at GAL4 DBD-fused RORalpha LBD (unknown origin) expressed in HG5LN cells after 18 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50448404(CHEMBL3121751)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H25NO/c1-20(2)12-13-21(3,4)18-14-15(10-11-17(18)20)19(23)22-16-8-6-5-7-9-16/h5-11,14H,12-13H2,1-4H3,(H,22,23)
Affinity DataIC50: 1.00E+4nMAssay Description:Inverse agonist activity at human RORalpha expressed in HEK293 cells after 18 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50281849(CHEMBL4175305)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cnc(O[C@@H](C)c3ccccc3)c(Cl)c2)cc1
Show InChI InChI=1S/C23H23ClN2O4S/c1-3-31(28,29)20-11-9-17(10-12-20)13-22(27)26-19-14-21(24)23(25-15-19)30-16(2)18-7-5-4-6-8-18/h4-12,14-16H,3,13H2,1-2H3,(H,26,27)/t16-/m0/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Inverse agonist activity at human GAL4-DBD fused RORalpha LBD expressed in human Jurkat cells after 24 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM50461063(CHEMBL4226803 | US10457637, Compound 8)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)c(c1)[S@@](C)(=N)=O
Show InChI InChI=1S/C25H36N2O5S2/c1-5-20-6-8-22(9-7-20)27(17-19(2)3)34(29,30)23-10-11-24(25(16-23)33(4,26)28)32-18-21-12-14-31-15-13-21/h6-11,16,19,21,26H,5,12-15,17-18H2,1-4H3/t33-/m0/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Inverse agonist activity at RORalpha (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNuclear receptor ROR-alpha(Homo sapiens (Human))
The Scripps Research Institute

Curated by ChEMBL
LigandPNGBDBM419139(BDBM50461078 | N-(4-ethylphenyl)-N- isobutyl-3- me...)
Show SMILES CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)c(c1)[S@](C)(=N)=O
Show InChI InChI=1S/C25H36N2O5S2/c1-5-20-6-8-22(9-7-20)27(17-19(2)3)34(29,30)23-10-11-24(25(16-23)33(4,26)28)32-18-21-12-14-31-15-13-21/h6-11,16,19,21,26H,5,12-15,17-18H2,1-4H3/t33-/m1/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Inverse agonist activity at RORalpha (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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