4WHW
| Direct photocapture of bromodomains using tropolone chemical probes | Descriptor: | 1,2-ETHANEDIOL, 2-methoxy-4-{1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazol-5-yl}cyclohepta-2,4,6-trien-1-one, Bromodomain-containing protein 4 | Authors: | Hett, E.C, Piatnitski Chekler, E.L, Basak, A, Bonin, P.D, Denny, R.A, Flick, A.C, Geoghegan, K.F, Liu, S, Pletcher, M.T, Robinson, R.P, Sahasrabudhe, P, Salter, S, Stock, I.A, Jones, L.H. | Deposit date: | 2014-09-23 | Release date: | 2015-10-28 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.345 Å) | Cite: | Direct photocapture of bromodomains using tropolone chemical probes To Be Published
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4WHU
| BROMO domain of CREB binding protein | Descriptor: | 2-methoxy-4-{1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazol-5-yl}cyclohepta-2,4,6-trien-1-one, CREB-binding protein | Authors: | Liu, S. | Deposit date: | 2014-09-23 | Release date: | 2015-10-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Direct photocapture of bromodomains using tropolone chemical probes To Be Published
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5CGP
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5CFW
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8FB1
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8FAV
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8FB2
| HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 8 ANDINDAZOLE ACID BOUND IN H12-POCKET | Descriptor: | (1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione, 4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid, Nuclear receptor ROR-gamma | Authors: | Vajdos, F.F. | Deposit date: | 2022-11-29 | Release date: | 2023-03-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Macrocyclic Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonists. Acs Med.Chem.Lett., 14, 2023
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6CN5
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6CN6
| RORC2 LBD complexed with compound 34 | Descriptor: | 3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide, Nuclear receptor ROR-gamma | Authors: | Kauppi, B, Vajdos, F. | Deposit date: | 2018-03-07 | Release date: | 2018-09-05 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Discovery of 3-Cyano- N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1 H-pyrrolo[2,3- b]pyridin-5-yl)benzamide: A Potent, Selective, and Orally Bioavailable Retinoic Acid Receptor-Related Orphan Receptor C2 Inverse Agonist. J. Med. Chem., 61, 2018
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6DMJ
| A multiconformer ligand model of inhibitor 53W bound to CREB binding protein bromodomain | Descriptor: | 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole, Bromodomain-containing protein 4 | Authors: | Hudson, B.M, van Zundert, G, Keedy, D, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
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