6CZU
 
 | | BRD4(BD1) complexed with 3219 | | 分子名称: | 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-({4-[(1R)-1-hydroxyethyl]phenyl}methyl)pyridin-2(1H)-one, Bromodomain-containing protein 4, ... | | 著者 | Lakshminarasimhan, D, White, A, Suto, R.K. | | 登録日 | 2018-04-09 | | 公開日 | 2018-09-26 | | 最終更新日 | 2018-10-10 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Design and Characterization of Novel Covalent Bromodomain and Extra-Terminal Domain (BET) Inhibitors Targeting a Methionine.
J. Med. Chem., 61, 2018
|
|
6DL2
 | | BRD4 bromodomain 1 in complex with HYB157 | | 分子名称: | 1,2-ETHANEDIOL, 3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine, Bromodomain-containing protein 4 | | 著者 | Meagher, J.L, Stuckey, J.A. | | 登録日 | 2018-05-31 | | 公開日 | 2019-04-17 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Discovery of QCA570 as an Exceptionally Potent and Efficacious Proteolysis Targeting Chimera (PROTAC) Degrader of the Bromodomain and Extra-Terminal (BET) Proteins Capable of Inducing Complete and Durable Tumor Regression.
J. Med. Chem., 61, 2018
|
|
8E17
 | | BRD4-D1 in complex with BET inhibitor | | 分子名称: | (4P,6M)-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-4-[5-(methanesulfonyl)-2-methoxyphenyl]-2-methylisoquinolin-1(2H)-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | 著者 | Gorman, M.A, Fitzgerald, C.G.D, White, J.M, Parker, M.W. | | 登録日 | 2022-08-09 | | 公開日 | 2023-03-29 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Bromodomain and extraterminal protein-targeted probe enables tumour visualisation in vivo using positron emission tomography.
Chem.Commun.(Camb.), 59, 2023
|
|
8E3W
 | | BRD4-D1 in complex with BET inhibitor | | 分子名称: | (4P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-2-methylisoquinolin-1(2H)-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | 著者 | Gorman, M.A, Fitzgerald, C.G.D, White, J.M, Parker, M.W. | | 登録日 | 2022-08-17 | | 公開日 | 2023-03-29 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Bromodomain and extraterminal protein-targeted probe enables tumour visualisation in vivo using positron emission tomography.
Chem.Commun.(Camb.), 59, 2023
|
|
8DYR
 | | BRD4-D1 in complex with BET inhibitor | | 分子名称: | (4P,6P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-2-methylisoquinolin-1(2H)-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | 著者 | Gorman, M.A, Fitzgerald, C.G.D, White, J.M, Parker, M.W. | | 登録日 | 2022-08-04 | | 公開日 | 2023-03-29 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Bromodomain and extraterminal protein-targeted probe enables tumour visualisation in vivo using positron emission tomography.
Chem.Commun.(Camb.), 59, 2023
|
|
6XV3
 | | CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 3 | | 分子名称: | 3-methyl-6-[6-[(3~{S})-3-methylmorpholin-4-yl]-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine, Bromodomain-containing protein 4 | | 著者 | Bader, G, Kessler, D, Wolkerstorfer, B. | | 登録日 | 2020-01-21 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy.
Angew.Chem.Int.Ed.Engl., 59, 2020
|
|
6CJ2
 | |
6G0G
 | |
6TPX
 | |
8Q34
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the ligand ZZ001229a | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(1~{H}-imidazo[4,5-b]pyridin-2-ylmethyl)-3-(3-methyl-1,2-diazirin-3-yl)propanamide | | 著者 | MacLean, E.M, Gao, Q, Williams, E, Balcomb, B.H, von Delft, F, Bajusz, D, Keeley, A, Abranyi-Balogh, P, Koekemoer, L, Keseru, G.M. | | 登録日 | 2023-08-03 | | 公開日 | 2024-02-07 | | 最終更新日 | 2024-08-14 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Mapping protein binding sites by photoreactive fragment pharmacophores.
Commun Chem, 7, 2024
|
|
5KHM
 | | The first BET bromodomain of BRD4 bound to compound 13 in a bivalent manner | | 分子名称: | (3~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one, Bromodomain-containing protein 4, GLYCEROL | | 著者 | Patel, J. | | 登録日 | 2016-06-15 | | 公開日 | 2016-09-21 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Optimization of a Series of Bivalent Triazolopyridazine Based Bromodomain and Extraterminal Inhibitors: The Discovery of (3R)-4-[2-[4-[1-(3-Methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one (AZD5153).
J.Med.Chem., 59, 2016
|
|
7AJN
 | | Crystal Structure of the first bromodomain of BRD4 in complex with a BzD ligand | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(1-adamantylmethyl)-2-[(7~{R},9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanamide | | 著者 | Picaud, S, Hassel-Hart, S, Tobias, K, Spencer, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Filippakopoulos, P. | | 登録日 | 2020-09-29 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Crystal Structure of the first bromodomain of BRD4 in complex with a BzD ligand
To Be Published
|
|
6VUJ
 | | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 15c (N,N-diethyl-3',4'-dimethoxy-6-(1-methyl-5-oxopyrrolidin-3-yl)-[1,1'-biphenyl]-3-sulfonamide) | | 分子名称: | Bromodomain-containing protein 4, N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide, NITRATE ION | | 著者 | Ilyichova, O.V, Scanlon, M.J, Thompson, P.E. | | 登録日 | 2020-02-15 | | 公開日 | 2020-02-26 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Substituted 1-methyl-4-phenylpyrrolidin-2-ones - Fragment-based design of N-methylpyrrolidone-derived bromodomain inhibitors.
Eur.J.Med.Chem., 191, 2020
|
|
6G0S
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated SIRT7 peptide (K272ac/K275ac) | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, NAD-dependent protein deacetylase sirtuin-7 | | 著者 | Filippakopoulos, P, Picaud, S, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | 登録日 | 2018-03-19 | | 公開日 | 2018-11-28 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
|
|
5XI4
 | | BRD4 bound with compound Bdi4 | | 分子名称: | (3~{S})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{S})-1-(4-methylphenyl)ethyl]amino]-3~{H}-quinoxalin-2-one, Bromodomain-containing protein 4 | | 著者 | Xiong, B, Cao, D, Li, Y. | | 登録日 | 2017-04-25 | | 公開日 | 2018-05-02 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.486 Å) | | 主引用文献 | BRD4 bound with compound Bdi4
To Be Published
|
|
4HXN
 | | Brd4 Bromodomain 1 complex with 4-(2-FLUOROPHENYL)-1,3-THIAZOL-2(3H)-ONE inhibitor | | 分子名称: | 4-(2-fluorophenyl)-1,3-thiazol-2(3H)-one, Bromodomain-containing protein 4 | | 著者 | Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C. | | 登録日 | 2012-11-12 | | 公開日 | 2013-04-03 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
|
|
5D0C
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, GLYCEROL, ... | | 著者 | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | | 登録日 | 2015-08-03 | | 公開日 | 2016-01-13 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59, 2016
|
|
5AD3
 | | Bivalent binding to BET bromodomains | | 分子名称: | 3-methoxy-N-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine, BROMODOMAIN-CONTAINING PROTEIN 4 | | 著者 | Waring, M.J, Chen, H, Rabow, A.A, Walker, G, Bobby, R, Boiko, S, Bradbury, R.H, Callis, R, Dale, I, Daniels, D, Flavell, L, Holdgate, G, Jowitt, T.A, Kikhney, A, McAlister, M, Ogg, D, Patel, J, Petteruti, P, Robb, G.R, Robers, M, Stratton, N, Svergun, D.I, Wang, W, Whittaker, D. | | 登録日 | 2015-08-19 | | 公開日 | 2016-09-28 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | Potent and Selective Bivalent Inhibitors of Bet Bromodomains
Nat.Chem.Biol., 12, 2016
|
|
8B98
 | |
5OWW
 | |
5OWM
 | |
5BT4
 | | Crystal structure of BRD4 first bromodomain in complex with SGC-CBP30 chemical probe | | 分子名称: | 1,2-ETHANEDIOL, 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole, Bromodomain-containing protein 4 | | 著者 | Tallant, C, Hay, D, Krojer, T, Nunez-Alonso, G, Picaud, S, Newman, J.A, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2015-06-02 | | 公開日 | 2015-07-01 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Crystal structure of BRD4 first bromodomain in complex with a 3,5-dimethylisoxazol ligand
To Be Published
|
|
6ULS
 | |
6DML
 | | A multiconformer ligand model of 3,5 dimethylisoxaxole bound to the bromodomain of human BRD4 | | 分子名称: | 1,2-ETHANEDIOL, 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid, Bromodomain-containing protein 4 | | 著者 | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | 登録日 | 2018-06-05 | | 公開日 | 2018-12-19 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
|
|
4O7B
 | | Crystal structure of the first bromodomain of human BRD4 in complex with SB-284847-BT | | 分子名称: | 1,2-ETHANEDIOL, 2-(2,3-dimethylphenoxy)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidine, Bromodomain-containing protein 4 | | 著者 | Ember, S.W, Zhu, J.-Y, Watts, C, Schonbrunn, E. | | 登録日 | 2013-12-24 | | 公開日 | 2014-03-05 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Acs Chem.Biol., 9, 2014
|
|
