Compile Data Set for Download or QSAR

PubMed code 28242276

Found 45 hits of Enzyme Inhibition Constant Data   

TargetNuclear receptor ROR-gamma(Mus musculus)
Torrey Pines Institute for Molecular Studies

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: 5.10E+3nMAssay Description:Antagonist activity at mouse Gal4-fused DBD RORgamma LBD (Pro-261-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-gamma(Mus musculus)
Torrey Pines Institute for Molecular Studies

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: 5.60E+3nMAssay Description:Antagonist activity at mouse Gal4-fused DBD RORgamma LBD (Pro-261-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))
Torrey Pines Institute for Molecular Studies

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-gamma(Mus musculus)
Torrey Pines Institute for Molecular Studies

Curated by ChEMBL
LigandPNGBDBM50235604(CHEMBL4088559)
Show SMILES C\C=C\C1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C2=S)CN1
Show InChI InChI=1S/C28H36N4S/c1-2-11-27-29-21-25(30-27)16-9-10-18-31-22-26(20-24-14-7-4-8-15-24)32(28(31)33)19-17-23-12-5-3-6-13-23/h2-8,11-15,25-26H,9-10,16-22H2,1H3,(H,29,30)/b11-2+/t25-,26-/m0/s1
Affinity DataIC50: 5.80E+3nMAssay Description:Antagonist activity at mouse Gal4-fused DBD RORgamma LBD (Pro-261-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))
Torrey Pines Institute for Molecular Studies

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-gamma(Mus musculus)
Torrey Pines Institute for Molecular Studies

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: 6.30E+3nMAssay Description:Antagonist activity at mouse Gal4-fused DBD RORgamma LBD (Pro-261-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-gamma(Mus musculus)
Torrey Pines Institute for Molecular Studies

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: 6.30E+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))
Torrey Pines Institute for Molecular Studies

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-gamma(Mus musculus)
Torrey Pines Institute for Molecular Studies

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: 6.40E+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-gamma(Mus musculus)
Torrey Pines Institute for Molecular Studies

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: 6.50E+3nMAssay Description:Antagonist activity at mouse Gal4-fused DBD RORgamma LBD (Pro-261-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-gamma(Mus musculus)
Torrey Pines Institute for Molecular Studies

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: 6.60E+3nMAssay Description:Antagonist activity at mouse Gal4-fused DBD RORgamma LBD (Pro-261-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))
Torrey Pines Institute for Molecular Studies

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))
Torrey Pines Institute for Molecular Studies

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))
Torrey Pines Institute for Molecular Studies

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-gamma(Mus musculus)
Torrey Pines Institute for Molecular Studies

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: 7.70E+3nMAssay Description:Antagonist activity at mouse Gal4-fused DBD RORgamma LBD (Pro-261-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-gamma(Mus musculus)
Torrey Pines Institute for Molecular Studies

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: 7.90E+3nMAssay Description:Antagonist activity at mouse Gal4-fused DBD RORgamma LBD (Pro-261-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))
Torrey Pines Institute for Molecular Studies

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-beta(Rattus norvegicus)
Torrey Pines Institute for Molecular Studies

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: 8.30E+3nMAssay Description:Antagonist activity at rat Gal4-fused DBD RORbeta LBD (Pro-205-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))
Torrey Pines Institute for Molecular Studies

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-beta(Rattus norvegicus)
Torrey Pines Institute for Molecular Studies

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: 8.40E+3nMAssay Description:Antagonist activity at rat Gal4-fused DBD RORbeta LBD (Pro-205-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-beta(Rattus norvegicus)
Torrey Pines Institute for Molecular Studies

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: 9.00E+3nMAssay Description:Antagonist activity at rat Gal4-fused DBD RORbeta LBD (Pro-205-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-beta(Rattus norvegicus)
Torrey Pines Institute for Molecular Studies

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: 9.10E+3nMAssay Description:Antagonist activity at rat Gal4-fused DBD RORbeta LBD (Pro-205-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-gamma(Mus musculus)
Torrey Pines Institute for Molecular Studies

Curated by ChEMBL
LigandPNGBDBM50235623(CHEMBL4064439)
Show SMILES CCCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCC3CC4CCC3C4)C2=S)CN1
Show InChI InChI=1S/C29H44N4S/c1-2-8-28-30-20-26(31-28)11-6-7-15-32-21-27(19-22-9-4-3-5-10-22)33(29(32)34)16-14-25-18-23-12-13-24(25)17-23/h3-5,9-10,23-27H,2,6-8,11-21H2,1H3,(H,30,31)/t23?,24?,25?,26-,27-/m0/s1
Affinity DataIC50: 9.30E+3nMAssay Description:Antagonist activity at mouse Gal4-fused DBD RORgamma LBD (Pro-261-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))
Torrey Pines Institute for Molecular Studies

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-gamma(Mus musculus)
Torrey Pines Institute for Molecular Studies

Curated by ChEMBL
LigandPNGBDBM50235619(CHEMBL4073023)
Show SMILES C=CCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C2=S)CN1
Show InChI InChI=1S/C28H36N4S/c1-2-11-27-29-21-25(30-27)16-9-10-18-31-22-26(20-24-14-7-4-8-15-24)32(28(31)33)19-17-23-12-5-3-6-13-23/h2-8,12-15,25-26H,1,9-11,16-22H2,(H,29,30)/t25-,26-/m0/s1
Affinity DataIC50: 1.02E+4nMAssay Description:Antagonist activity at mouse Gal4-fused DBD RORgamma LBD (Pro-261-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-gamma(Mus musculus)
Torrey Pines Institute for Molecular Studies

Curated by ChEMBL
LigandPNGBDBM50235618(CHEMBL4093723)
Show SMILES CCCC[C@H]1CN(CCCC[C@H]2CNC(CCC)=N2)C(=S)N1CCc1ccccc1
Show InChI InChI=1S/C25H40N4S/c1-3-5-15-23-20-28(17-10-9-14-22-19-26-24(27-22)11-4-2)25(30)29(23)18-16-21-12-7-6-8-13-21/h6-8,12-13,22-23H,3-5,9-11,14-20H2,1-2H3,(H,26,27)/t22-,23-/m0/s1
Affinity DataIC50: 1.02E+4nMAssay Description:Antagonist activity at mouse Gal4-fused DBD RORgamma LBD (Pro-261-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-beta(Rattus norvegicus)
Torrey Pines Institute for Molecular Studies

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: 1.02E+4nMAssay Description:Antagonist activity at rat Gal4-fused DBD RORbeta LBD (Pro-205-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-beta(Rattus norvegicus)
Torrey Pines Institute for Molecular Studies

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: 1.07E+4nMAssay Description:Antagonist activity at rat Gal4-fused DBD RORbeta LBD (Pro-205-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-beta(Rattus norvegicus)
Torrey Pines Institute for Molecular Studies

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: 1.09E+4nMAssay 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-gamma(Mus musculus)
Torrey Pines Institute for Molecular Studies

Curated by ChEMBL
LigandPNGBDBM50235606(CHEMBL4067157)
Show SMILES CCCC1=N[C@@H](CCCCN2C[C@H](N(CCc3ccccc3)C2=S)C(C)(C)C)CN1
Show InChI InChI=1S/C25H40N4S/c1-5-11-23-26-18-21(27-23)14-9-10-16-28-19-22(25(2,3)4)29(24(28)30)17-15-20-12-7-6-8-13-20/h6-8,12-13,21-22H,5,9-11,14-19H2,1-4H3,(H,26,27)/t21-,22-/m0/s1
Affinity DataIC50: 1.18E+4nMAssay Description:Antagonist activity at mouse Gal4-fused DBD RORgamma LBD (Pro-261-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))
Torrey Pines Institute for Molecular Studies

Curated by ChEMBL
LigandPNGBDBM50235618(CHEMBL4093723)
Show SMILES CCCC[C@H]1CN(CCCC[C@H]2CNC(CCC)=N2)C(=S)N1CCc1ccccc1
Show InChI InChI=1S/C25H40N4S/c1-3-5-15-23-20-28(17-10-9-14-22-19-26-24(27-22)11-4-2)25(30)29(23)18-16-21-12-7-6-8-13-21/h6-8,12-13,22-23H,3-5,9-11,14-20H2,1-2H3,(H,26,27)/t22-,23-/m0/s1
Affinity DataIC50: 1.19E+4nMAssay 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-beta(Rattus norvegicus)
Torrey Pines Institute for Molecular Studies

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: 1.24E+4nMAssay Description:Inhibitory constant for inhibition of prolidase in the first phase of biphasic inhibitionMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-beta(Rattus norvegicus)
Torrey Pines Institute for Molecular Studies

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: 1.24E+4nMAssay Description:Antagonist activity at rat Gal4-fused DBD RORbeta LBD (Pro-205-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-beta(Rattus norvegicus)
Torrey Pines Institute for Molecular Studies

Curated by ChEMBL
LigandPNGBDBM50235604(CHEMBL4088559)
Show SMILES C\C=C\C1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C2=S)CN1
Show InChI InChI=1S/C28H36N4S/c1-2-11-27-29-21-25(30-27)16-9-10-18-31-22-26(20-24-14-7-4-8-15-24)32(28(31)33)19-17-23-12-5-3-6-13-23/h2-8,11-15,25-26H,9-10,16-22H2,1H3,(H,29,30)/b11-2+/t25-,26-/m0/s1
Affinity DataIC50: 1.25E+4nMAssay Description:Antagonist activity at rat Gal4-fused DBD RORbeta LBD (Pro-205-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))
Torrey Pines Institute for Molecular Studies

Curated by ChEMBL
LigandPNGBDBM50235604(CHEMBL4088559)
Show SMILES C\C=C\C1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C2=S)CN1
Show InChI InChI=1S/C28H36N4S/c1-2-11-27-29-21-25(30-27)16-9-10-18-31-22-26(20-24-14-7-4-8-15-24)32(28(31)33)19-17-23-12-5-3-6-13-23/h2-8,11-15,25-26H,9-10,16-22H2,1H3,(H,29,30)/b11-2+/t25-,26-/m0/s1
Affinity DataIC50: 1.25E+4nMAssay 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))
Torrey Pines Institute for Molecular Studies

Curated by ChEMBL
LigandPNGBDBM50235623(CHEMBL4064439)
Show SMILES CCCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCC3CC4CCC3C4)C2=S)CN1
Show InChI InChI=1S/C29H44N4S/c1-2-8-28-30-20-26(31-28)11-6-7-15-32-21-27(19-22-9-4-3-5-10-22)33(29(32)34)16-14-25-18-23-12-13-24(25)17-23/h3-5,9-10,23-27H,2,6-8,11-21H2,1H3,(H,30,31)/t23?,24?,25?,26-,27-/m0/s1
Affinity DataIC50: 1.30E+4nMAssay 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-gamma(Mus musculus)
Torrey Pines Institute for Molecular Studies

Curated by ChEMBL
LigandPNGBDBM50235605(CHEMBL4094612)
Show SMILES CCCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CC3CCC(C)CC3)C2=S)CN1
Show InChI InChI=1S/C28H44N4S/c1-3-9-27-29-19-25(30-27)12-7-8-17-31-21-26(18-23-10-5-4-6-11-23)32(28(31)33)20-24-15-13-22(2)14-16-24/h4-6,10-11,22,24-26H,3,7-9,12-21H2,1-2H3,(H,29,30)/t22?,24?,25-,26-/m0/s1
Affinity DataIC50: 1.37E+4nMAssay 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-beta(Rattus norvegicus)
Torrey Pines Institute for Molecular Studies

Curated by ChEMBL
LigandPNGBDBM50235619(CHEMBL4073023)
Show SMILES C=CCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C2=S)CN1
Show InChI InChI=1S/C28H36N4S/c1-2-11-27-29-21-25(30-27)16-9-10-18-31-22-26(20-24-14-7-4-8-15-24)32(28(31)33)19-17-23-12-5-3-6-13-23/h2-8,12-15,25-26H,1,9-11,16-22H2,(H,29,30)/t25-,26-/m0/s1
Affinity DataIC50: 1.43E+4nMAssay Description:Antagonist activity at rat Gal4-fused DBD RORbeta LBD (Pro-205-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))
Torrey Pines Institute for Molecular Studies

Curated by ChEMBL
LigandPNGBDBM50235619(CHEMBL4073023)
Show SMILES C=CCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C2=S)CN1
Show InChI InChI=1S/C28H36N4S/c1-2-11-27-29-21-25(30-27)16-9-10-18-31-22-26(20-24-14-7-4-8-15-24)32(28(31)33)19-17-23-12-5-3-6-13-23/h2-8,12-15,25-26H,1,9-11,16-22H2,(H,29,30)/t25-,26-/m0/s1
Affinity DataIC50: 1.50E+4nMAssay 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-beta(Rattus norvegicus)
Torrey Pines Institute for Molecular Studies

Curated by ChEMBL
LigandPNGBDBM50235623(CHEMBL4064439)
Show SMILES CCCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCC3CC4CCC3C4)C2=S)CN1
Show InChI InChI=1S/C29H44N4S/c1-2-8-28-30-20-26(31-28)11-6-7-15-32-21-27(19-22-9-4-3-5-10-22)33(29(32)34)16-14-25-18-23-12-13-24(25)17-23/h3-5,9-10,23-27H,2,6-8,11-21H2,1H3,(H,30,31)/t23?,24?,25?,26-,27-/m0/s1
Affinity DataIC50: 1.70E+4nMAssay Description:Antagonist activity at rat Gal4-fused DBD RORbeta LBD (Pro-205-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-beta(Rattus norvegicus)
Torrey Pines Institute for Molecular Studies

Curated by ChEMBL
LigandPNGBDBM50235618(CHEMBL4093723)
Show SMILES CCCC[C@H]1CN(CCCC[C@H]2CNC(CCC)=N2)C(=S)N1CCc1ccccc1
Show InChI InChI=1S/C25H40N4S/c1-3-5-15-23-20-28(17-10-9-14-22-19-26-24(27-22)11-4-2)25(30)29(23)18-16-21-12-7-6-8-13-21/h6-8,12-13,22-23H,3-5,9-11,14-20H2,1-2H3,(H,26,27)/t22-,23-/m0/s1
Affinity DataIC50: 1.75E+4nMAssay Description:Antagonist activity at rat Gal4-fused DBD RORbeta LBD (Pro-205-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-beta(Rattus norvegicus)
Torrey Pines Institute for Molecular Studies

Curated by ChEMBL
LigandPNGBDBM50235605(CHEMBL4094612)
Show SMILES CCCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CC3CCC(C)CC3)C2=S)CN1
Show InChI InChI=1S/C28H44N4S/c1-3-9-27-29-19-25(30-27)12-7-8-17-31-21-26(18-23-10-5-4-6-11-23)32(28(31)33)20-24-15-13-22(2)14-16-24/h4-6,10-11,22,24-26H,3,7-9,12-21H2,1-2H3,(H,29,30)/t22?,24?,25-,26-/m0/s1
Affinity DataIC50: 2.11E+4nMAssay Description:Antagonist activity at rat Gal4-fused DBD RORbeta LBD (Pro-205-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assayMore data for this Ligand-Target Pair
TargetNuclear receptor ROR-beta(Rattus norvegicus)
Torrey Pines Institute for Molecular Studies

Curated by ChEMBL
LigandPNGBDBM50235606(CHEMBL4067157)
Show SMILES CCCC1=N[C@@H](CCCCN2C[C@H](N(CCc3ccccc3)C2=S)C(C)(C)C)CN1
Show InChI InChI=1S/C25H40N4S/c1-5-11-23-26-18-21(27-23)14-9-10-16-28-19-22(25(2,3)4)29(24(28)30)17-15-20-12-7-6-8-13-20/h6-8,12-13,21-22H,5,9-11,14-19H2,1-4H3,(H,26,27)/t21-,22-/m0/s1
Affinity DataIC50: 2.23E+4nMAssay 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))
Torrey Pines Institute for Molecular Studies

Curated by ChEMBL
LigandPNGBDBM50235605(CHEMBL4094612)
Show SMILES CCCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CC3CCC(C)CC3)C2=S)CN1
Show InChI InChI=1S/C28H44N4S/c1-3-9-27-29-19-25(30-27)12-7-8-17-31-21-26(18-23-10-5-4-6-11-23)32(28(31)33)20-24-15-13-22(2)14-16-24/h4-6,10-11,22,24-26H,3,7-9,12-21H2,1-2H3,(H,29,30)/t22?,24?,25-,26-/m0/s1
Affinity DataIC50: 2.60E+4nMAssay 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))
Torrey Pines Institute for Molecular Studies

Curated by ChEMBL
LigandPNGBDBM50235606(CHEMBL4067157)
Show SMILES CCCC1=N[C@@H](CCCCN2C[C@H](N(CCc3ccccc3)C2=S)C(C)(C)C)CN1
Show InChI InChI=1S/C25H40N4S/c1-5-11-23-26-18-21(27-23)14-9-10-16-28-19-22(25(2,3)4)29(24(28)30)17-15-20-12-7-6-8-13-20/h6-8,12-13,21-22H,5,9-11,14-19H2,1-4H3,(H,26,27)/t21-,22-/m0/s1
Affinity DataIC50: 3.01E+4nMAssay 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
* indicates data uncertainty>20%