Found 5 hits Enz. Inhib. hit(s) with Target = 'Nuclear receptor ROR-gamma' and Ligand = 'BDBM382173' 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
(Mus musculus) | BDBM382173
((1R,4r)-4-((3aR,9bR)-9b-((4-fluorophenyl)sulfonyl)...)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r,wU:15.16,3.2,wD:6.9,14.37,(-10.01,1.35,;-9.74,-.16,;-10.91,-1.16,;-8.29,-.68,;-7.11,.31,;-5.66,-.21,;-5.39,-1.73,;-6.57,-2.72,;-8.01,-2.2,;-3.94,-2.25,;-3.67,-3.76,;-2.76,-1.25,;-2.88,.28,;-1.45,.87,;-.46,-.31,;-1.27,-1.62,;-.54,-2.98,;1,-3.02,;1.81,-1.72,;3.35,-1.76,;4.16,-.46,;3.43,.9,;1.89,.95,;1.08,-.36,;5.7,-.5,;5.75,1.04,;7.24,-.55,;8.78,-.6,;7.19,-2.09,;7.29,.99,;5.65,-2.04,;4.29,-2.77,;6.96,-2.85,;5.6,-3.58,;.21,1.08,;1.74,1.24,;.84,2.48,;-.65,2.35,;-2.19,2.24,;-3.05,3.51,;-2.38,4.9,;-3.25,6.17,;-.85,5.01,;.02,3.74,)| Show InChI InChI=1S/C29H27F8NO5S/c30-20-7-9-21(10-8-20)44(42,43)26-13-14-38(24(39)16-1-3-17(4-2-16)25(40)41)23(26)12-5-18-15-19(6-11-22(18)26)27(31,28(32,33)34)29(35,36)37/h6-11,15-17,23H,1-5,12-14H2,(H,40,41)/t16-,17-,23-,26-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet 
| PC cid
PC sid
PDB
UniChem
| PDB
US Patent
| n/a | n/a | 70 | n/a | n/a | n/a | n/a | n/a | n/a |
IRBM/Merck
| Assay Description
The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillat... |
Bioorg Med Chem Lett 18: 3456-61 (2008)
BindingDB Entry DOI: 10.7270/Q2MW2KG7 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM382173
((1R,4r)-4-((3aR,9bR)-9b-((4-fluorophenyl)sulfonyl)...)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r,wU:15.16,3.2,wD:6.9,14.37,(-10.01,1.35,;-9.74,-.16,;-10.91,-1.16,;-8.29,-.68,;-7.11,.31,;-5.66,-.21,;-5.39,-1.73,;-6.57,-2.72,;-8.01,-2.2,;-3.94,-2.25,;-3.67,-3.76,;-2.76,-1.25,;-2.88,.28,;-1.45,.87,;-.46,-.31,;-1.27,-1.62,;-.54,-2.98,;1,-3.02,;1.81,-1.72,;3.35,-1.76,;4.16,-.46,;3.43,.9,;1.89,.95,;1.08,-.36,;5.7,-.5,;5.75,1.04,;7.24,-.55,;8.78,-.6,;7.19,-2.09,;7.29,.99,;5.65,-2.04,;4.29,-2.77,;6.96,-2.85,;5.6,-3.58,;.21,1.08,;1.74,1.24,;.84,2.48,;-.65,2.35,;-2.19,2.24,;-3.05,3.51,;-2.38,4.9,;-3.25,6.17,;-.85,5.01,;.02,3.74,)| Show InChI InChI=1S/C29H27F8NO5S/c30-20-7-9-21(10-8-20)44(42,43)26-13-14-38(24(39)16-1-3-17(4-2-16)25(40)41)23(26)12-5-18-15-19(6-11-22(18)26)27(31,28(32,33)34)29(35,36)37/h6-11,15-17,23H,1-5,12-14H2,(H,40,41)/t16-,17-,23-,26-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 19 | n/a | n/a | n/a | n/a |
Bristol Myers Squibb Company
Curated by ChEMBL
| Assay Description
Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 incubated for 1 hr before CD3 and ... |
ACS Med Chem Lett 11: 1221-1227 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM382173
((1R,4r)-4-((3aR,9bR)-9b-((4-fluorophenyl)sulfonyl)...)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r,wU:15.16,3.2,wD:6.9,14.37,(-10.01,1.35,;-9.74,-.16,;-10.91,-1.16,;-8.29,-.68,;-7.11,.31,;-5.66,-.21,;-5.39,-1.73,;-6.57,-2.72,;-8.01,-2.2,;-3.94,-2.25,;-3.67,-3.76,;-2.76,-1.25,;-2.88,.28,;-1.45,.87,;-.46,-.31,;-1.27,-1.62,;-.54,-2.98,;1,-3.02,;1.81,-1.72,;3.35,-1.76,;4.16,-.46,;3.43,.9,;1.89,.95,;1.08,-.36,;5.7,-.5,;5.75,1.04,;7.24,-.55,;8.78,-.6,;7.19,-2.09,;7.29,.99,;5.65,-2.04,;4.29,-2.77,;6.96,-2.85,;5.6,-3.58,;.21,1.08,;1.74,1.24,;.84,2.48,;-.65,2.35,;-2.19,2.24,;-3.05,3.51,;-2.38,4.9,;-3.25,6.17,;-.85,5.01,;.02,3.74,)| Show InChI InChI=1S/C29H27F8NO5S/c30-20-7-9-21(10-8-20)44(42,43)26-13-14-38(24(39)16-1-3-17(4-2-16)25(40)41)23(26)12-5-18-15-19(6-11-22(18)26)27(31,28(32,33)34)29(35,36)37/h6-11,15-17,23H,1-5,12-14H2,(H,40,41)/t16-,17-,23-,26-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 7 | n/a | n/a | n/a | n/a |
Bristol Myers Squibb Company
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity measu... |
ACS Med Chem Lett 11: 1221-1227 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00063
BindingDB Entry DOI: 10.7270/Q2TH8R8Z |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM382173
((1R,4r)-4-((3aR,9bR)-9b-((4-fluorophenyl)sulfonyl)...)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r,wU:15.16,3.2,wD:6.9,14.37,(-10.01,1.35,;-9.74,-.16,;-10.91,-1.16,;-8.29,-.68,;-7.11,.31,;-5.66,-.21,;-5.39,-1.73,;-6.57,-2.72,;-8.01,-2.2,;-3.94,-2.25,;-3.67,-3.76,;-2.76,-1.25,;-2.88,.28,;-1.45,.87,;-.46,-.31,;-1.27,-1.62,;-.54,-2.98,;1,-3.02,;1.81,-1.72,;3.35,-1.76,;4.16,-.46,;3.43,.9,;1.89,.95,;1.08,-.36,;5.7,-.5,;5.75,1.04,;7.24,-.55,;8.78,-.6,;7.19,-2.09,;7.29,.99,;5.65,-2.04,;4.29,-2.77,;6.96,-2.85,;5.6,-3.58,;.21,1.08,;1.74,1.24,;.84,2.48,;-.65,2.35,;-2.19,2.24,;-3.05,3.51,;-2.38,4.9,;-3.25,6.17,;-.85,5.01,;.02,3.74,)| Show InChI InChI=1S/C29H27F8NO5S/c30-20-7-9-21(10-8-20)44(42,43)26-13-14-38(24(39)16-1-3-17(4-2-16)25(40)41)23(26)12-5-18-15-19(6-11-22(18)26)27(31,28(32,33)34)29(35,36)37/h6-11,15-17,23H,1-5,12-14H2,(H,40,41)/t16-,17-,23-,26-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 7 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inverse agonist activity at full length human RORgammat expressed in human Jurkat cells assessed as inhibition of constitutive receptor activity incu... |
J Med Chem 62: 9931-9946 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01369
BindingDB Entry DOI: 10.7270/Q2G44TKD |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM382173
((1R,4r)-4-((3aR,9bR)-9b-((4-fluorophenyl)sulfonyl)...)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r,wU:15.16,3.2,wD:6.9,14.37,(-10.01,1.35,;-9.74,-.16,;-10.91,-1.16,;-8.29,-.68,;-7.11,.31,;-5.66,-.21,;-5.39,-1.73,;-6.57,-2.72,;-8.01,-2.2,;-3.94,-2.25,;-3.67,-3.76,;-2.76,-1.25,;-2.88,.28,;-1.45,.87,;-.46,-.31,;-1.27,-1.62,;-.54,-2.98,;1,-3.02,;1.81,-1.72,;3.35,-1.76,;4.16,-.46,;3.43,.9,;1.89,.95,;1.08,-.36,;5.7,-.5,;5.75,1.04,;7.24,-.55,;8.78,-.6,;7.19,-2.09,;7.29,.99,;5.65,-2.04,;4.29,-2.77,;6.96,-2.85,;5.6,-3.58,;.21,1.08,;1.74,1.24,;.84,2.48,;-.65,2.35,;-2.19,2.24,;-3.05,3.51,;-2.38,4.9,;-3.25,6.17,;-.85,5.01,;.02,3.74,)| Show InChI InChI=1S/C29H27F8NO5S/c30-20-7-9-21(10-8-20)44(42,43)26-13-14-38(24(39)16-1-3-17(4-2-16)25(40)41)23(26)12-5-18-15-19(6-11-22(18)26)27(31,28(32,33)34)29(35,36)37/h6-11,15-17,23H,1-5,12-14H2,(H,40,41)/t16-,17-,23-,26-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 19 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr befor... |
J Med Chem 62: 9931-9946 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01369
BindingDB Entry DOI: 10.7270/Q2G44TKD |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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