Found 123 hits Enz. Inhib. hit(s) with all data for entry = 50045069 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM19993
(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 | PDB
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| PDB
Article
PubMed
| 51 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to RORc (unknown origin) by radioligand binding assay |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50005410
(CHEMBL139197 | CHEMBL2137199)Show SMILES OC(c1ccc(c(F)c1)-c1ccc(CN2CCN(Cc3ccncc3)CC2)cc1)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C26H24F7N3O/c27-23-15-21(24(37,25(28,29)30)26(31,32)33)5-6-22(23)20-3-1-18(2-4-20)16-35-11-13-36(14-12-35)17-19-7-9-34-10-8-19/h1-10,15,37H,11-14,16-17H2 | PDB
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| 105 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to RORc (unknown origin) by radioligand binding assay |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50444338
(CHEMBL3094388)Show SMILES CC(=O)Nc1nc(C)c(s1)S(=O)(=O)Nc1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C15H13F6N3O4S2/c1-7-11(29-12(22-7)23-8(2)25)30(27,28)24-10-5-3-9(4-6-10)13(26,14(16,17)18)15(19,20)21/h3-6,24,26H,1-2H3,(H,22,23,25) | PDB
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| 111 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to RORc-LBD (unknown origin) by radioligand binding assay |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-alpha
(Homo sapiens (Human)) | BDBM19993
(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 | PDB
MMDB
Reactome pathway
KEGG
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| 132 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to RORa (unknown origin) by radioligand binding assay |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-alpha
(Homo sapiens (Human)) | BDBM50444338
(CHEMBL3094388)Show SMILES CC(=O)Nc1nc(C)c(s1)S(=O)(=O)Nc1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C15H13F6N3O4S2/c1-7-11(29-12(22-7)23-8(2)25)30(27,28)24-10-5-3-9(4-6-10)13(26,14(16,17)18)15(19,20)21/h3-6,24,26H,1-2H3,(H,22,23,25) | PDB
MMDB
Reactome pathway
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| Article
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| 172 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to RORa-LBD (unknown origin) by radioligand binding assay |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044151
(CHEMBL3314028)Show SMILES Cc1noc(C)c1CN(CC(O)=O)c1ccc(CC(=O)NC(c2ccccc2)c2ccc(C)cc2)cc1 Show InChI InChI=1S/C30H31N3O4/c1-20-9-13-25(14-10-20)30(24-7-5-4-6-8-24)31-28(34)17-23-11-15-26(16-12-23)33(19-29(35)36)18-27-21(2)32-37-22(27)3/h4-16,30H,17-19H2,1-3H3,(H,31,34)(H,35,36) | PDB
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| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044153
(CHEMBL3314026)Show SMILES CC(C)CCC(NC(=O)Cc1ccc2oc(cc2c1)C(O)c1c(C)noc1C)c1ncc(C)cc1C Show InChI InChI=1S/C29H35N3O4/c1-16(2)7-9-23(28-18(4)11-17(3)15-30-28)31-26(33)13-21-8-10-24-22(12-21)14-25(35-24)29(34)27-19(5)32-36-20(27)6/h8,10-12,14-16,23,29,34H,7,9,13H2,1-6H3,(H,31,33) | PDB
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| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044152
(CHEMBL3314027)Show SMILES Cc1ccc([C@@H](NC(=O)Cc2ccc3oc(cc3c2)C(N2CC(N)C2)c2ccncc2)c2ccccc2)c(C)c1 |r| Show InChI InChI=1S/C34H34N4O2/c1-22-8-10-29(23(2)16-22)33(25-6-4-3-5-7-25)37-32(39)18-24-9-11-30-27(17-24)19-31(40-30)34(38-20-28(35)21-38)26-12-14-36-15-13-26/h3-17,19,28,33-34H,18,20-21,35H2,1-2H3,(H,37,39)/t33-,34?/m0/s1 | PDB
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| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044154
(CHEMBL3314025)Show SMILES Cc1noc(C)c1COc1ccc(CC(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)cc2C)cc1 Show InChI InChI=1S/C28H26Cl2N2O3/c1-17-14-23(30)10-13-25(17)28(21-6-8-22(29)9-7-21)31-27(33)15-20-4-11-24(12-5-20)34-16-26-18(2)32-35-19(26)3/h4-14,28H,15-16H2,1-3H3,(H,31,33) | PDB
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| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044156
(CHEMBL3314023)Show SMILES Cc1ccc(C(NC(=O)Cc2ccc(OCC(O)c3cccnc3C)cc2)c2ccccc2)c(C)c1 Show InChI InChI=1S/C31H32N2O3/c1-21-11-16-27(22(2)18-21)31(25-8-5-4-6-9-25)33-30(35)19-24-12-14-26(15-13-24)36-20-29(34)28-10-7-17-32-23(28)3/h4-18,29,31,34H,19-20H2,1-3H3,(H,33,35) | PDB
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| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044247
(CHEMBL3314036 | US9216988, 159)Show SMILES CC(C)CN(Cc1ccc(OC2CCN(CC2)S(C)(=O)=O)cc1)S(=O)(=O)Cc1ccccc1 Show InChI InChI=1S/C24H34N2O5S2/c1-20(2)17-26(33(29,30)19-22-7-5-4-6-8-22)18-21-9-11-23(12-10-21)31-24-13-15-25(16-14-24)32(3,27)28/h4-12,20,24H,13-19H2,1-3H3 | PDB
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| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H2]25-hydroxycholesterol from RoRc-LBD (unknown origin) |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044248
(CHEMBL3314035 | US9216988, 98)Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(C2CCC2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(F)c1 Show InChI InChI=1S/C23H26Cl2FN3O3S/c1-16(30)27-9-11-28(12-10-27)19-6-5-17(23(26)13-19)15-29(18-3-2-4-18)33(31,32)20-7-8-21(24)22(25)14-20/h5-8,13-14,18H,2-4,9-12,15H2,1H3 | PDB
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| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H2]25-hydroxycholesterol from RoRc-LBD (unknown origin) |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044157
(CHEMBL3314020)Show SMILES CC(C)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(OCc2ccncc2)cc1 Show InChI InChI=1S/C24H28N2O3S/c1-18(2)16-26(24-10-5-19(3)15-20(24)4)30(27,28)23-8-6-22(7-9-23)29-17-21-11-13-25-14-12-21/h5-15,18H,16-17H2,1-4H3 | PDB
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| Article
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| n/a | n/a | <16 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50012133
(CHEMBL3263699)Show SMILES CC(C)CN(Cc1ccc(s1)-c1ccc(NS(C)(=O)=O)cc1)S(=O)(=O)Cc1ccccc1 Show InChI InChI=1S/C23H28N2O4S3/c1-18(2)15-25(32(28,29)17-19-7-5-4-6-8-19)16-22-13-14-23(30-22)20-9-11-21(12-10-20)24-31(3,26)27/h4-14,18,24H,15-17H2,1-3H3 | PDB
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PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H2]25-hydroxycholesterol from RoRc-LBD (unknown origin) |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50012126
(CHEMBL3263716)Show SMILES CC(C)CN(Cc1ccc(cc1)-c1ccc(cc1)C(N)=O)S(=O)(=O)Cc1ccccc1 Show InChI InChI=1S/C25H28N2O3S/c1-19(2)16-27(31(29,30)18-21-6-4-3-5-7-21)17-20-8-10-22(11-9-20)23-12-14-24(15-13-23)25(26)28/h3-15,19H,16-18H2,1-2H3,(H2,26,28) | PDB
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| n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H2]25-hydroxycholesterol from RoRc-LBD (unknown origin) |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044155
(CHEMBL3314024)Show SMILES Cc1noc(C)c1C(O)c1cc2cc(CC(=O)NC(c3ccccc3)c3ccc(C)cc3C)ccc2o1 Show InChI InChI=1S/C31H30N2O4/c1-18-10-12-25(19(2)14-18)30(23-8-6-5-7-9-23)32-28(34)16-22-11-13-26-24(15-22)17-27(36-26)31(35)29-20(3)33-37-21(29)4/h5-15,17,30-31,35H,16H2,1-4H3,(H,32,34) | PDB
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| n/a | n/a | 33 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50444333
(CHEMBL3094369)Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C17H11F10NO3S/c18-11-3-7-13(8-4-11)32(30,31)28(9-14(19,20)21)12-5-1-10(2-6-12)15(29,16(22,23)24)17(25,26)27/h1-8,29H,9H2 | PDB
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| n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to RORgamma (unknown origin) |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM19993
(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 | PDB
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Article
PubMed
| n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to RORgamma (unknown origin) |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044177
(CHEMBL3313985)Show SMILES Cc1cc(CN2CCN(Cc3ccncc3)CC2)ccc1-c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C27H27F6N3O/c1-19-16-21(18-36-14-12-35(13-15-36)17-20-8-10-34-11-9-20)2-7-24(19)22-3-5-23(6-4-22)25(37,26(28,29)30)27(31,32)33/h2-11,16,37H,12-15,17-18H2,1H3 | PDB
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| n/a | n/a | 70 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H]T0901317 from human RoRc expressed in HepG2 cells by scintillation proximity binding assay |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044176
(CHEMBL3313986)Show SMILES Cc1cc(ccc1-c1ccc(CN2CCN(Cc3ccncc3)CC2)cc1)C(O)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C27H27F6N3O/c1-19-16-23(25(37,26(28,29)30)27(31,32)33)6-7-24(19)22-4-2-20(3-5-22)17-35-12-14-36(15-13-35)18-21-8-10-34-11-9-21/h2-11,16,37H,12-15,17-18H2,1H3 | PDB
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| n/a | n/a | 90 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H]T0901317 from human RoRc expressed in HepG2 cells by scintillation proximity binding assay |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50005410
(CHEMBL139197 | CHEMBL2137199)Show SMILES OC(c1ccc(c(F)c1)-c1ccc(CN2CCN(Cc3ccncc3)CC2)cc1)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C26H24F7N3O/c27-23-15-21(24(37,25(28,29)30)26(31,32)33)5-6-22(23)20-3-1-18(2-4-20)16-35-11-13-36(14-12-35)17-19-7-9-34-10-8-19/h1-10,15,37H,11-14,16-17H2 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H]T0901317 from human RoRc expressed in HepG2 cells by scintillation proximity binding assay |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044178
(CHEMBL3313932)Show SMILES CC(N1CCN(Cc2ccc(cc2)-c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)CC1)c1ccncc1 Show InChI InChI=1S/C27H27F6N3O/c1-19(21-10-12-34-13-11-21)36-16-14-35(15-17-36)18-20-2-4-22(5-3-20)23-6-8-24(9-7-23)25(37,26(28,29)30)27(31,32)33/h2-13,19,37H,14-18H2,1H3 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Displacement of [3H]T0901317 from human RoRc expressed in HepG2 cells by scintillation proximity binding assay |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044227
(CHEMBL3218917)Show SMILES CC(=O)N1CCN(Cc2ccc(cc2)-c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)CC1 Show InChI InChI=1S/C22H22F6N2O2/c1-15(31)30-12-10-29(11-13-30)14-16-2-4-17(5-3-16)18-6-8-19(9-7-18)20(32,21(23,24)25)22(26,27)28/h2-9,32H,10-14H2,1H3 | PDB
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| n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to RORc-LBD (unknown origin) by radioligand binding assay |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM19993
(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 | PDB
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Article
PubMed
| n/a | n/a | 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of RORc (unknown origin) assessed as inhibition of coactivator recruitment by GAL4-nuclear receptor LBD assay |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM46355
(DIGOXIN | MLS000069819 | SMR000059217 | US10668094...)Show SMILES C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C |t:46| Show InChI InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 | PDB
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| n/a | n/a | 1.98E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of thymus-specific isoform RORgamma (unknown origin) transcriptional activity by luciferase-based cotransfection assay |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-alpha
(Homo sapiens (Human)) | BDBM19993
(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 | PDB
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| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of RORa (unknown origin) assessed as inhibition of coactivator recruitment by GAL4-nuclear receptor LBD assay |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM46355
(DIGOXIN | MLS000069819 | SMR000059217 | US10668094...)Show SMILES C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C |t:46| Show InChI InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 | PDB
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| n/a | n/a | 4.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Displacement of fluorescein-labelled 25-HC from human RoRgamma-LBD by competitive binding assay |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044175
(CHEMBL3313987)Show SMILES [H][C@@]1(C[C@H](O)[C@]([H])(O[C@H]2C[C@H](O)[C@H](O[C@@]3([H])C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C(CO)CCO)C1 |r| Show InChI InChI=1S/C41H70O14/c1-20-36(48)29(44)16-34(50-20)54-38-22(3)52-35(18-31(38)46)55-37-21(2)51-33(17-30(37)45)53-25-8-11-39(4)24(14-25)6-7-27-28(39)15-32(47)40(5)26(9-12-41(27,40)49)23(19-43)10-13-42/h20-38,42-49H,6-19H2,1-5H3/t20-,21-,22-,23?,24-,25+,26-,27-,28+,29+,30+,31+,32-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 | PDB
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| n/a | n/a | 1.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Binding affinity to RORgamma (unknown origin) |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044158
(CHEMBL3314005)Show SMILES Fc1cccc(c1C(=O)Nc1ccc2cnn(c2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C22H12F7N3O3S/c23-17-6-2-5-16(22(27,28)29)19(17)20(33)31-14-8-7-12-11-30-32(18(12)10-14)36(34,35)15-4-1-3-13(9-15)21(24,25)26/h1-11H,(H,31,33) | PDB
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| n/a | n/a | 1.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Agonist activity at RoRc-LBD (unknown origin) expressed in HEK293 cells assessed as transcriptional activity by GAL4 reporter assay |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044158
(CHEMBL3314005)Show SMILES Fc1cccc(c1C(=O)Nc1ccc2cnn(c2c1)S(=O)(=O)c1cccc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C22H12F7N3O3S/c23-17-6-2-5-16(22(27,28)29)19(17)20(33)31-14-8-7-12-11-30-32(18(12)10-14)36(34,35)15-4-1-3-13(9-15)21(24,25)26/h1-11H,(H,31,33) | PDB
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| n/a | n/a | <1.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044159
(CHEMBL3314004)Show SMILES OC[C@H]1CN(c2cc(NC(=O)c3c(F)cccc3Cl)ccc2O1)S(=O)(=O)c1cccc(c1)C#N |r| Show InChI InChI=1S/C23H17ClFN3O5S/c24-18-5-2-6-19(25)22(18)23(30)27-15-7-8-21-20(10-15)28(12-16(13-29)33-21)34(31,32)17-4-1-3-14(9-17)11-26/h1-10,16,29H,12-13H2,(H,27,30)/t16-/m1/s1 | PDB
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| n/a | n/a | <1.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044159
(CHEMBL3314004)Show SMILES OC[C@H]1CN(c2cc(NC(=O)c3c(F)cccc3Cl)ccc2O1)S(=O)(=O)c1cccc(c1)C#N |r| Show InChI InChI=1S/C23H17ClFN3O5S/c24-18-5-2-6-19(25)22(18)23(30)27-15-7-8-21-20(10-15)28(12-16(13-29)33-21)34(31,32)17-4-1-3-14(9-17)11-26/h1-10,16,29H,12-13H2,(H,27,30)/t16-/m1/s1 | PDB
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| n/a | n/a | 1.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Agonist activity at RoRc-LBD (unknown origin) expressed in HEK293 cells assessed as transcriptional activity by GAL4 reporter assay |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044160
(CHEMBL3314003)Show SMILES Fc1ccc(cc1)S(=O)(=O)N1CCCc2ccc(NC(=O)c3c(F)cccc3Cl)cc12 Show InChI InChI=1S/C22H17ClF2N2O3S/c23-18-4-1-5-19(25)21(18)22(28)26-16-9-6-14-3-2-12-27(20(14)13-16)31(29,30)17-10-7-15(24)8-11-17/h1,4-11,13H,2-3,12H2,(H,26,28) | PDB
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| n/a | n/a | 1.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Agonist activity at RoRc-LBD (unknown origin) expressed in HEK293 cells assessed as transcriptional activity by GAL4 reporter assay |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044160
(CHEMBL3314003)Show SMILES Fc1ccc(cc1)S(=O)(=O)N1CCCc2ccc(NC(=O)c3c(F)cccc3Cl)cc12 Show InChI InChI=1S/C22H17ClF2N2O3S/c23-18-4-1-5-19(25)21(18)22(28)26-16-9-6-14-3-2-12-27(20(14)13-16)31(29,30)17-10-7-15(24)8-11-17/h1,4-11,13H,2-3,12H2,(H,26,28) | PDB
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| n/a | n/a | <1.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044145
(CHEMBL3314015)Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3)c(c2)C(C)C)cc1 Show InChI InChI=1S/C25H27NO3S/c1-4-30(28,29)22-13-10-19(11-14-22)16-25(27)26-21-12-15-23(24(17-21)18(2)3)20-8-6-5-7-9-20/h5-15,17-18H,4,16H2,1-3H3,(H,26,27) | PDB
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| n/a | n/a | n/a | n/a | 1 | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Activity at human RoRc in human Jurkat cells assessed as inhibition of IL-17 promoter |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044146
(CHEMBL3314014)Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(Oc3ccc(Cl)cc3C(F)(F)F)s2)-c2cccc(c2)C#N)cc1 Show InChI InChI=1S/C27H19ClF3N3O4S2/c1-2-40(36,37)20-9-6-16(7-10-20)13-23(35)33-26-34-24(18-5-3-4-17(12-18)15-32)25(39-26)38-22-11-8-19(28)14-21(22)27(29,30)31/h3-12,14H,2,13H2,1H3,(H,33,34,35) | PDB
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| n/a | n/a | n/a | n/a | 158 | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Activity at human RoRc in human Jurkat cells assessed as inhibition of IL-17 promoter |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50445876
(CHEMBL3105692)Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1 Show InChI InChI=1S/C27H21Cl2NO4S2/c1-2-36(33,34)20-12-10-17(11-13-20)14-24(31)30-25-16-22(18-6-5-7-19(28)15-18)27(35-25)26(32)21-8-3-4-9-23(21)29/h3-13,15-16H,2,14H2,1H3,(H,30,31) | PDB
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| n/a | n/a | n/a | n/a | 25 | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Activity at human RoRc in human Jurkat cells assessed as inhibition of IL-17 promoter |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50445895
(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) | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Activity at human RoRc in human Jurkat cells assessed as inhibition of IL-17 promoter |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50445877
(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) | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Activity at human RoRc in human Jurkat cells assessed as inhibition of IL-17 promoter |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044147
(CHEMBL3314013)Show SMILES Cc1ccc(NC(=O)C[C@H](CCC(O)=O)c2nnn([C@@H]3C[C@H](CC(C)(C)C)C3)c2C(F)(F)F)c(C)c1 |r,wU:19.18,21.21,wD:9.9,(20.75,-24.44,;19.84,-23.19,;18.31,-23.35,;17.41,-22.1,;18.04,-20.7,;17.13,-19.46,;15.6,-19.62,;14.7,-18.37,;14.97,-21.02,;13.44,-21.18,;12.81,-22.59,;13.72,-23.83,;13.09,-25.24,;11.56,-25.4,;13.99,-26.49,;12.54,-19.93,;13.02,-18.47,;11.77,-17.56,;10.53,-18.47,;9.05,-18,;8.35,-16.63,;6.98,-17.33,;5.52,-16.85,;5.2,-15.34,;3.73,-14.87,;6.34,-14.31,;4.79,-13.84,;7.68,-18.7,;11,-19.93,;10.09,-21.18,;8.56,-21.02,;10.72,-22.59,;9.31,-22.51,;19.56,-20.54,;20.18,-19.13,;20.47,-21.78,)| Show InChI InChI=1S/C26H35F3N4O3/c1-15-6-8-20(16(2)10-15)30-21(34)13-18(7-9-22(35)36)23-24(26(27,28)29)33(32-31-23)19-11-17(12-19)14-25(3,4)5/h6,8,10,17-19H,7,9,11-14H2,1-5H3,(H,30,34)(H,35,36)/t17-,18-,19+/m0/s1 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Agonist activity at human RoRc-LBD expressed in CHO cells assessed as transcriptional activity by GAL4 reporter assay |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044148
(CHEMBL3314012)Show SMILES Cc1ccc(NC(=O)C[C@H](CCC(O)=O)c2noc([C@@H]3C[C@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1 |r,wU:19.18,21.21,wD:9.9,(16.24,-21,;15.33,-19.75,;13.8,-19.91,;12.9,-18.67,;13.53,-17.27,;12.62,-16.02,;11.09,-16.18,;10.19,-14.93,;10.46,-17.58,;8.93,-17.74,;8.3,-19.15,;9.21,-20.4,;8.58,-21.8,;7.05,-21.97,;9.48,-23.05,;8.03,-16.5,;8.51,-15.03,;7.26,-14.12,;6.02,-15.03,;4.54,-14.56,;3.84,-13.19,;2.47,-13.89,;1.01,-13.41,;.68,-11.91,;-.79,-11.43,;1.83,-10.88,;.28,-10.41,;3.17,-15.26,;6.49,-16.5,;5.58,-17.74,;4.17,-18.37,;5.41,-19.28,;15.05,-17.1,;15.67,-15.69,;15.96,-18.34,)| Show InChI InChI=1S/C28H37ClN2O4/c1-16-5-9-22(21(29)11-16)30-23(32)14-19(8-10-24(33)34)26-25(18-6-7-18)27(35-31-26)20-12-17(13-20)15-28(2,3)4/h5,9,11,17-20H,6-8,10,12-15H2,1-4H3,(H,30,32)(H,33,34)/t17-,19-,20+/m0/s1 | PDB
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| n/a | n/a | n/a | n/a | 2.30E+3 | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Agonist activity at human RoRc-LBD expressed in CHO cells assessed as transcriptional activity by GAL4 reporter assay |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044149
(CHEMBL3314011)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1onc([C@@H](CC(O)=O)CC(=O)Nc2cc(C)ccc2Cl)c1C1CC1 |r,wU:6.8,4.3,wD:12.13,(20.31,-3.58,;21.78,-4.06,;22.92,-3.03,;22.1,-5.56,;23.56,-6.04,;24.94,-5.34,;25.64,-6.71,;24.26,-7.41,;27.11,-7.19,;28.35,-6.28,;29.6,-7.19,;29.12,-8.65,;30.02,-9.9,;29.4,-11.3,;30.3,-12.55,;29.67,-13.96,;31.83,-12.39,;31.56,-9.74,;32.18,-8.33,;31.28,-7.08,;33.72,-8.17,;34.62,-9.42,;33.99,-10.82,;34.89,-12.06,;34.26,-13.47,;36.42,-11.91,;37.05,-10.49,;36.14,-9.25,;36.77,-7.84,;27.58,-8.65,;26.67,-9.9,;25.26,-10.52,;26.51,-11.43,)| Show InChI InChI=1S/C26H33ClN2O4/c1-14(2)8-16-10-19(11-16)26-24(17-5-6-17)25(29-33-26)18(13-23(31)32)12-22(30)28-21-9-15(3)4-7-20(21)27/h4,7,9,14,16-19H,5-6,8,10-13H2,1-3H3,(H,28,30)(H,31,32)/t16-,18-,19+/m1/s1 | PDB
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| n/a | n/a | n/a | n/a | 71 | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Agonist activity at human RoRc-LBD expressed in CHO cells assessed as transcriptional activity by GAL4 reporter assay |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044150
(CHEMBL3314010)Show SMILES CC(C)C[C@H]1C[C@H](C1)c1onc([C@@H](CC(O)=O)CC(=O)Nc2ccc(C)cc2Cl)c1C1CC1 |r,wU:6.8,4.3,wD:12.13,(.09,-.42,;1.56,-.89,;2.7,.14,;1.88,-2.4,;3.34,-2.87,;4.71,-2.17,;5.41,-3.55,;4.04,-4.25,;6.89,-4.02,;8.13,-3.11,;9.38,-4.02,;8.9,-5.48,;9.8,-6.73,;9.17,-8.14,;10.08,-9.38,;9.45,-10.79,;11.61,-9.23,;11.33,-6.57,;11.96,-5.17,;11.06,-3.92,;13.49,-5.01,;14.4,-6.25,;13.77,-7.65,;14.67,-8.9,;16.2,-8.74,;17.11,-9.99,;16.83,-7.32,;15.92,-6.08,;16.54,-4.67,;7.36,-5.48,;6.45,-6.73,;5.04,-7.36,;6.28,-8.26,)| Show InChI InChI=1S/C26H33ClN2O4/c1-14(2)8-16-10-19(11-16)26-24(17-5-6-17)25(29-33-26)18(13-23(31)32)12-22(30)28-21-7-4-15(3)9-20(21)27/h4,7,9,14,16-19H,5-6,8,10-13H2,1-3H3,(H,28,30)(H,31,32)/t16-,18-,19+/m1/s1 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Agonist activity at human RoRc-LBD expressed in CHO cells assessed as transcriptional activity by GAL4 reporter assay |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044161
(CHEMBL3314022)Show SMILES CC(C)C(C)N(c1ccc(cn1)C(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)cc1 Show InChI InChI=1S/C25H36N2O4S/c1-18(2)20(5)27(25-11-6-22(16-26-25)19(3)4)32(28,29)24-9-7-23(8-10-24)31-17-21-12-14-30-15-13-21/h6-11,16,18-21H,12-15,17H2,1-5H3 | PDB
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| n/a | n/a | n/a | n/a | <1.00E+3 | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Agonist activity at human RoRc-LBD in human PBMC cells assessed as inhibition of IL-17A production by luciferase assay |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044157
(CHEMBL3314020)Show SMILES CC(C)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(OCc2ccncc2)cc1 Show InChI InChI=1S/C24H28N2O3S/c1-18(2)16-26(24-10-5-19(3)15-20(24)4)30(27,28)23-8-6-22(7-9-23)29-17-21-11-13-25-14-12-21/h5-15,18H,16-17H2,1-4H3 | PDB
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| n/a | n/a | n/a | n/a | 316 | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Agonist activity at human RoRc-LBD in human PBMC cells assessed as inhibition of IL-17A production by luciferase assay |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044162
(CHEMBL3314019)Show SMILES CC(C)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OCc2c(C)noc2C)cc1 Show InChI InChI=1S/C22H25ClN2O4S/c1-15(2)13-25(19-7-5-18(23)6-8-19)30(26,27)21-11-9-20(10-12-21)28-14-22-16(3)24-29-17(22)4/h5-12,15H,13-14H2,1-4H3 | PDB
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| n/a | n/a | n/a | n/a | <1.00E+3 | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Agonist activity at human RoRc-LBD in human PBMC cells assessed as inhibition of IL-17A production by luciferase assay |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50444333
(CHEMBL3094369)Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C17H11F10NO3S/c18-11-3-7-13(8-4-11)32(30,31)28(9-14(19,20)21)12-5-1-10(2-6-12)15(29,16(22,23)24)17(25,26)27/h1-8,29H,9H2 | PDB
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Genentech
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50044161
(CHEMBL3314022)Show SMILES CC(C)C(C)N(c1ccc(cn1)C(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)cc1 Show InChI InChI=1S/C25H36N2O4S/c1-18(2)20(5)27(25-11-6-22(16-26-25)19(3)4)32(28,29)24-9-7-23(8-10-24)31-17-21-12-14-30-15-13-21/h6-11,16,18-21H,12-15,17H2,1-5H3 | PDB
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| n/a | n/a | n/a | n/a | <32 | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50446283
(CHEMBL3109235)Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3n(CCc4ccc(Cl)cc4Cl)ccc3c2)cc1 Show InChI InChI=1S/C26H24Cl2N2O3S/c1-2-34(32,33)23-8-3-18(4-9-23)15-26(31)29-22-7-10-25-20(16-22)12-14-30(25)13-11-19-5-6-21(27)17-24(19)28/h3-10,12,14,16-17H,2,11,13,15H2,1H3,(H,29,31) | PDB
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| n/a | n/a | n/a | n/a | 6 | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50446297
(CHEMBL3109330)Show SMILES CCCN(Cc1ccc(NC(=O)Cc2ccc(cc2)S(=O)(=O)CC)cc1)Cc1ccc(OC2CCCC2)cc1 Show InChI InChI=1S/C32H40N2O4S/c1-3-21-34(24-27-11-17-30(18-12-27)38-29-7-5-6-8-29)23-26-9-15-28(16-10-26)33-32(35)22-25-13-19-31(20-14-25)39(36,37)4-2/h9-20,29H,3-8,21-24H2,1-2H3,(H,33,35) | PDB
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| n/a | n/a | n/a | n/a | 20 | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment |
J Med Chem 57: 5871-92 (2014)
Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z |
More data for this
Ligand-Target Pair | |
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