6BNS
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![BU of 6bns by Molmil](/molmil-images/mine/6bns) | STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC co-activator peptide and Compound 25a AKA BICYCLIC HEXAFLUOROISOPROPYL 2 ALCOHOL SULFONAMIDES | Descriptor: | 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide, Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 Chimera | Authors: | DHAR, T.G, GONG, H, WEINSTEIN, D.S, LU, Z, DUAN, J.J.W, STACHURA, S, HAQUE, L, KARMAKAR, A, HEMAGIRI, H, RAUT, D.K, GUPTA, A.K, KHAN, J.A, SACK, J.S, CAMAC, D.M, PUDZIANOWSKI, A.A, WU, D.R, YARDE, M, SHEN, D.R, BOROWSKI, V, XIE, J.H, SUN, H, ARIENZO, C.D, DABROS, M, GALELLA, M.A, WANG, F, WEIGELT, C.A, ZHAO, Q, FOSTER, W, SOMERVILLE, J.E, SALTER-CID, L.M, BARRISH, J.C, CARTER, P.H. | Deposit date: | 2017-11-17 | Release date: | 2017-12-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (ROR gamma /RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity. Bioorg. Med. Chem. Lett., 28, 2018
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6XAE
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![BU of 6xae by Molmil](/molmil-images/mine/6xae) | SUBSTITUTED BENZYLOXYTRICYCLIC COMPOUNDS AS RETINOIC ACID-RELATED ORPHAN RECEPTOR GAMMA T AGONISTS | Descriptor: | Nuclear receptor ROR-gamma, trans-4-{(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-[(4-fluorophenyl)sulfonyl]-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl}cyclohexane-1-carboxylic acid | Authors: | Sack, J.S. | Deposit date: | 2020-06-04 | Release date: | 2020-06-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.257 Å) | Cite: | Substituted benzyloxytricyclic compounds as retinoic acid-related orphan receptor gamma t (ROR gamma t) agonists. Bioorg.Med.Chem.Lett., 30, 2020
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6VQF
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![BU of 6vqf by Molmil](/molmil-images/mine/6vqf) | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244- 487)-L6-SRC1(678-692)) IN COMPLEX WITH AN INVERSE AGONIST | Descriptor: | (1R,3S,4R)-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid, GLYCEROL, Nuclear receptor ROR-gamma | Authors: | Sack, J.S. | Deposit date: | 2020-02-05 | Release date: | 2020-04-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of BMS-986251: A Clinically Viable, Potent, and Selective ROR gamma t Inverse Agonist. Acs Med.Chem.Lett., 11, 2020
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6W9H
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![BU of 6w9h by Molmil](/molmil-images/mine/6w9h) | SUBSTITUTED BENZYLOXYTRICYCLIC COMPOUNDS AS RETINOIC ACID-RELATED ORPHAN RECEPTOR GAMMA T AGONISTS | Descriptor: | 4-{(3R)-3-[4-(benzyloxy)phenyl]-3-[(4-fluorophenyl)sulfonyl]pyrrolidine-1-carbonyl}-1lambda~6~-thiane-1,1-dione, Nuclear receptor ROR-gamma, Steroid receptor coactivator 1 fusion | Authors: | Sack, J.S. | Deposit date: | 2020-03-23 | Release date: | 2020-04-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.995 Å) | Cite: | Substituted benzyloxytricyclic compounds as retinoic acid-related orphan receptor gamma t (ROR gamma t) agonists. Bioorg.Med.Chem.Lett., 30, 2020
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6W9I
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![BU of 6w9i by Molmil](/molmil-images/mine/6w9i) | |
6XFV
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![BU of 6xfv by Molmil](/molmil-images/mine/6xfv) | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A NOVEL INVERSE AGONIST | Descriptor: | 1-(4-{(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carbonyl}piperidin-1-yl)ethan-1-one, Nuclear receptor ROR-gamma | Authors: | Sack, J.S. | Deposit date: | 2020-06-16 | Release date: | 2020-08-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of (3S,4S)-3-methyl-3-(4-fluorophenyl)-4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxyprop-2-yl)phenyl)pyrrolidines as novel ROR gamma t inverse agonists. Bioorg.Med.Chem.Lett., 30, 2020
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7JH2
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![BU of 7jh2 by Molmil](/molmil-images/mine/7jh2) | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A POTENT, SELECTIVE AND ORALLY BIOAVAILABLE ROR-GAMMA-T INVERSE AGONIST | Descriptor: | 2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile, Nuclear receptor ROR-gamma, SULFATE ION | Authors: | Sack, J.S. | Deposit date: | 2020-07-20 | Release date: | 2020-08-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.367 Å) | Cite: | Discovery of 2,6-difluorobenzyl ether series of phenyl ((R)-3-phenylpyrrolidin-3-yl)sulfones as surprisingly potent, selective and orally bioavailable ROR gamma t inverse agonists. Bioorg.Med.Chem.Lett., 30, 2020
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6U25
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![BU of 6u25 by Molmil](/molmil-images/mine/6u25) | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS- RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH A TRICYCLIC INVERSE AGONIST | Descriptor: | GLYCEROL, NUCLEAR RECEPTOR COACTIVATOR 1 CHIMERA, trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid | Authors: | Sack, J. | Deposit date: | 2019-08-19 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Rationally Designed, Conformationally Constrained Inverse Agonists of ROR gamma t-Identification of a Potent, Selective Series with Biologic-Like in Vivo Efficacy. J.Med.Chem., 62, 2019
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6P9F
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![BU of 6p9f by Molmil](/molmil-images/mine/6p9f) | Crystal structure of RAR-related orphan receptor C (NHIS-RORGT(244-487)-L6-SRC1(678-692)) in complex with a phenyl (3-phenylpyrrolidin-3-yl)sulfone inhibitor | Descriptor: | Nuclear receptor ROR-gamma, Nuclear receptor coactivator 1 chimera, trans-4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl}cyclohexane-1-carboxylic acid | Authors: | Sack, J. | Deposit date: | 2019-06-10 | Release date: | 2019-07-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Identification of potent, selective and orally bioavailable phenyl ((R)-3-phenylpyrrolidin-3-yl)sulfone analogues as ROR gamma t inverse agonists. Bioorg.Med.Chem.Lett., 29, 2019
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4YT6
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![BU of 4yt6 by Molmil](/molmil-images/mine/4yt6) | |
4YT7
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![BU of 4yt7 by Molmil](/molmil-images/mine/4yt7) | |
6BN6
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![BU of 6bn6 by Molmil](/molmil-images/mine/6bn6) | IDENTIFICATION OF BICYCLIC HEXAFLUOROISOPROPYL ALCOHOL SULFONAMIDES AS RORGT/RORC INVERSE AGONISTS | Descriptor: | 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide, Nuclear receptor ROR-gamma, SULFATE ION | Authors: | Sack, J. | Deposit date: | 2017-11-16 | Release date: | 2017-12-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (ROR gamma /RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity. Bioorg. Med. Chem. Lett., 28, 2018
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6O98
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![BU of 6o98 by Molmil](/molmil-images/mine/6o98) | Crystal structure of RAR-related orphan receptor C in complex with a phenyl (3-phenylpyrrolidin-3-yl)sulfone inhibitor | Descriptor: | 1-(4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl}piperazin-1-yl)ethan-1-one, Nuclear receptor ROR-gamma | Authors: | Sack, J.S. | Deposit date: | 2019-03-13 | Release date: | 2019-03-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Structure-based Discovery of Phenyl (3-Phenylpyrrolidin-3-yl)sulfones as Selective, Orally Active ROR gamma t Inverse Agonists. ACS Med Chem Lett, 10, 2019
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6NX1
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![BU of 6nx1 by Molmil](/molmil-images/mine/6nx1) | STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC CO-ACTIVATOR PEPTIDE AND COMPOUND-3 AKA 1,1,1,3,3,3-HEXAFLUORO-2-{4-[1-(4- LUOROBENZENESULFONYL)CYCLOPENTYL]PHENYL}PROPAN-2-OL | Descriptor: | 1,1,1,3,3,3-hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol, Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 fusion | Authors: | Khan, J.A. | Deposit date: | 2019-02-07 | Release date: | 2020-02-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Structure-based Discovery of Phenyl (3-Phenylpyrrolidin-3-yl)sulfones as Selective, Orally Active ROR gamma t Inverse Agonists. Acs Med.Chem.Lett., 10, 2019
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5UBT
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![BU of 5ubt by Molmil](/molmil-images/mine/5ubt) | CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A 7-(3-(PIPERAZIN-1-YL)PHENYL)PYRROLO[2,1-F][1,2,4] TRIAZIN-4-AMINE DERIVIATINE | Descriptor: | 1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Sack, J.S. | Deposit date: | 2016-12-21 | Release date: | 2017-02-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | Discovery of 7-(3-(piperazin-1-yl)phenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine derivatives as highly potent and selective PI3K delta inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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5UBR
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![BU of 5ubr by Molmil](/molmil-images/mine/5ubr) | CRYSTAL STRUCTURE OF PI3K ALPHA IN COMPLEX WITH A 7-(3-(PIPERAZIN-1-YL)PHENYL)PYRROLO[2,1-F][1,2,4] TRIAZIN-4-AMINE DERIVIATINE | Descriptor: | 1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Sack, J.S. | Deposit date: | 2016-12-21 | Release date: | 2017-02-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of 7-(3-(piperazin-1-yl)phenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine derivatives as highly potent and selective PI3K delta inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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4JYU
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![BU of 4jyu by Molmil](/molmil-images/mine/4jyu) | |
4JYV
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![BU of 4jyv by Molmil](/molmil-images/mine/4jyv) | |
7JYM
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![BU of 7jym by Molmil](/molmil-images/mine/7jym) | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH A TRICYCLIC SULFONE INVERSE AGONIST | Descriptor: | (3R,5S)-3-fluoro-5-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one, Nuclear receptor ROR-gamma, Nuclear receptor coactivator 1 | Authors: | Sack, J. | Deposit date: | 2020-08-31 | Release date: | 2020-11-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.051 Å) | Cite: | Novel Tricyclic Pyroglutamide Derivatives as Potent ROR gamma t Inverse Agonists Identified using a Virtual Screening Approach. Acs Med.Chem.Lett., 11, 2020
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7KXD
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![BU of 7kxd by Molmil](/molmil-images/mine/7kxd) | |
7KXE
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![BU of 7kxe by Molmil](/molmil-images/mine/7kxe) | |
7KQJ
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![BU of 7kqj by Molmil](/molmil-images/mine/7kqj) | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692) IN COMPLEX WITH A NOVEL TRICYCLIC-CARBOCYLIC RORGT INVERSE AGONIST | Descriptor: | N-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-hydroxy-2-methylpropanamide, Nuclear receptor ROR-gamma | Authors: | Sack, J.S. | Deposit date: | 2020-11-16 | Release date: | 2021-02-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.645 Å) | Cite: | Tricyclic-Carbocyclic ROR gamma t Inverse Agonists-Discovery of BMS-986313. J.Med.Chem., 64, 2021
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7KXF
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![BU of 7kxf by Molmil](/molmil-images/mine/7kxf) | |
7JTM
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![BU of 7jtm by Molmil](/molmil-images/mine/7jtm) | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(6T78-692) IN COMPLEX WITH A TRICYCLIC SULFONE RORGT INVERSE AGONIST | Descriptor: | Nuclear receptor ROR-gamma, trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid | Authors: | Sack, J.S. | Deposit date: | 2020-08-18 | Release date: | 2020-09-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Tricyclic sulfones as potent, selective and efficacious ROR gamma t inverse agonists - Exploring C6 and C8 SAR using late-stage functionalization. Bioorg.Med.Chem.Lett., 30, 2020
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7LUK
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![BU of 7luk by Molmil](/molmil-images/mine/7luk) | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692) IN COMPLEX WITH AN AZATRICYCLIC RORGT INVERSE AGONIST | Descriptor: | (2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide, Nuclear receptor ROR-gamma | Authors: | Sack, J.S. | Deposit date: | 2021-02-22 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.087 Å) | Cite: | Azatricyclic Inverse Agonists of ROR gamma t That Demonstrate Efficacy in Models of Rheumatoid Arthritis and Psoriasis. Acs Med.Chem.Lett., 12, 2021
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