5F60
 
 | | Crystal structure of the first bromodomain of human BRD4 in complex with SG3-014 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2015-12-04 | | 公開日 | 2017-02-08 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
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5F5Z
 | | Crystal structure of the first bromodomain of human BRD4 in complex with MA2-014 | | 分子名称: | 1,2-ETHANEDIOL, 2-methyl-~{N}-[3-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide, Bromodomain-containing protein 4 | | 著者 | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2015-12-04 | | 公開日 | 2017-04-05 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
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6AFR
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with 5-((4-fluoro-1H-imidazol-1-yl)methyl)quinolin-8-ol | | 分子名称: | 5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol, Bromodomain-containing protein 4 | | 著者 | Xing, J, Zhang, R.K, Zheng, M.Y, Luo, C, Jiang, X.R. | | 登録日 | 2018-08-08 | | 公開日 | 2018-12-12 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.998 Å) | | 主引用文献 | Rational design of 5-((1H-imidazol-1-yl)methyl)quinolin-8-ol derivatives as novel bromodomain-containing protein 4 inhibitors
Eur J Med Chem, 163, 2018
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5F61
 | | Crystal structure of the first bromodomain of human BRD4 in complex with MA4-022-1 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide | | 著者 | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2015-12-04 | | 公開日 | 2017-02-08 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
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5F63
 | | Crystal structure of the first bromodomain of human BRD4 in complex with SG3-179 | | 分子名称: | 1,2-ETHANEDIOL, 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 4 | | 著者 | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2015-12-04 | | 公開日 | 2017-02-08 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
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7MR5
 | | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-052 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N,N'-{oxybis[(ethane-2,1-diyl)oxy(1-oxoethane-2,1-diyl)piperidine-1,4-diyl]}bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide} | | 著者 | Chan, A, Schonbrunn, E. | | 登録日 | 2021-05-07 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity.
J.Med.Chem., 65, 2022
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7MR7
 | | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-075 | | 分子名称: | 1,2-ETHANEDIOL, 4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide, Bromodomain-containing protein 4 | | 著者 | Chan, A, Schonbrunn, E. | | 登録日 | 2021-05-07 | | 公開日 | 2022-05-11 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity.
J.Med.Chem., 65, 2022
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7MR6
 | | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-082 | | 分子名称: | Bromodomain-containing protein 4, N,N'-[(1,16-dioxo-4,7,10,13-tetraoxahexadecane-1,16-diyl)di(piperidine-1,4-diyl)]bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide} | | 著者 | Chan, A, Schonbrunn, E. | | 登録日 | 2021-05-07 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity.
J.Med.Chem., 65, 2022
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7MR9
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7MRA
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7MRB
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7WKY
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor Y13153 | | 分子名称: | 2-(2-cyclopentyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one, Bromodomain-containing protein 4, GLYCEROL | | 著者 | Li, J, Zhang, C, Xu, H, Zhuang, X, Wu, X, Zhang, Y, Xu, Y. | | 登録日 | 2022-01-12 | | 公開日 | 2022-08-10 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.83 Å) | | 主引用文献 | Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors.
J.Med.Chem., 65, 2022
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6WVX
 | | Crystal structure of the first bromodomain of human BRD4 with benzodiazepine inhibitor | | 分子名称: | 6'-(4-chlorophenyl)-1'-methyl-8'-(1-methyl-1H-pyrazol-4-yl)spiro[cyclopropane-1,4'-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine], Bromodomain-containing protein 4 | | 著者 | Eron, S.J. | | 登録日 | 2020-05-07 | | 公開日 | 2021-09-01 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Structural Characterization of Degrader-Induced Ternary Complexes Using Hydrogen-Deuterium Exchange Mass Spectrometry and Computational Modeling: Implications for Structure-Based Design.
Acs Chem.Biol., 16, 2021
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6YQN
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW9 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]t rideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]benzamide | | 著者 | Joerger, A.C, Balourdas, D.I, Weiser, T, Chatterjee, D, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-17 | | 公開日 | 2020-05-06 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | Characterization of a dual BET/HDAC inhibitor for treatment of pancreatic ductal adenocarcinoma.
Int.J.Cancer, 147, 2020
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6YQP
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW22 | | 分子名称: | (~{E})-3-[4-[[2-[(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 ),4,7,10,12-pentaen-9-yl]ethanoylamino]methyl]phenyl]-~{N}-oxidanyl-prop-2-enamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | 著者 | Joerger, A.C, Balourdas, D.I, Weiser, T, Chatterjee, D, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-17 | | 公開日 | 2020-05-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Characterization of a dual BET/HDAC inhibitor for treatment of pancreatic ductal adenocarcinoma.
Int.J.Cancer, 147, 2020
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6YQO
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW12 | | 分子名称: | (S)-N1-(4-(2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamido)phenyl)-N8-hydroxyoctanediamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | 著者 | Joerger, A.C, Balourdas, D.I, Weiser, T, Chatterjee, D, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-17 | | 公開日 | 2020-05-06 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.07 Å) | | 主引用文献 | Characterization of a dual BET/HDAC inhibitor for treatment of pancreatic ductal adenocarcinoma.
Int.J.Cancer, 147, 2020
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7MLR
 | | X-ray crystal structure of human BRD4(D1) in complex with 2-(4-{5-[6-(3,5-dimethylphenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1- yl}piperidin-1-yl)-N,N-dimethylethan-1-amine (DW34) | | 分子名称: | 1,2-ETHANEDIOL, 2-(4-{5-[6-(3,5-dimethylphenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine, Bromodomain-containing protein 4, ... | | 著者 | Cui, H, Shi, K, Aihara, H, Pomerantz, W.C.K. | | 登録日 | 2021-04-28 | | 公開日 | 2021-07-28 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | 4-Methyl-1,2,3-Triazoles as N -Acetyl-Lysine Mimics Afford Potent BET Bromodomain Inhibitors with Improved Selectivity.
J.Med.Chem., 64, 2021
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7MLQ
 | | X-ray crystal structure of human BRD4(D1) in complex with 2-(4-{5-[6-(2,5-dibromophenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine (compound 26) | | 分子名称: | 1,2-ETHANEDIOL, 2-(4-{5-[6-(2,5-dibromophenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine, Bromodomain-containing protein 4, ... | | 著者 | Cui, H, Johnson, J.A, Vail, N.R, Shi, K, Aihara, H, Pomerantz, W.C.K. | | 登録日 | 2021-04-28 | | 公開日 | 2021-07-28 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | | 主引用文献 | 4-Methyl-1,2,3-Triazoles as N -Acetyl-Lysine Mimics Afford Potent BET Bromodomain Inhibitors with Improved Selectivity.
J.Med.Chem., 64, 2021
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7MLS
 | | X-ray crystal structure of human BRD4(D1) in complex with 2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine (compound 23) | | 分子名称: | 1,2-ETHANEDIOL, 2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine, Bromodomain-containing protein 4, ... | | 著者 | Cui, H, Johnson, J.A, Zahid, H, Buchholz, C.R, Shi, K, Aihara, H, Pomerantz, W.C.K. | | 登録日 | 2021-04-28 | | 公開日 | 2021-07-28 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | | 主引用文献 | 4-Methyl-1,2,3-Triazoles as N -Acetyl-Lysine Mimics Afford Potent BET Bromodomain Inhibitors with Improved Selectivity.
J.Med.Chem., 64, 2021
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8K14
 | | X-ray crystal structure of 18a in BRD4(1) | | 分子名称: | 4-[8-methoxy-2-methyl-1-(1-phenylethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole, Bromodomain-containing protein 4 | | 著者 | Xu, H, Shen, H, Zhang, Y, Xu, Y, Li, R. | | 登録日 | 2023-07-10 | | 公開日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | | 主引用文献 | Discovery of (R)-4-(8-methoxy-2-methyl-1-(1-phenylethy)-1H-imidazo[4,5-c]quinnolin-7-yl)-3,5-dimethylisoxazole as a potent and selective BET inhibitor for treatment of acute myeloid leukemia (AML) guided by FEP calculation.
Eur.J.Med.Chem., 263, 2024
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5DX4
 | | 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, 5-bromo-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2-methoxybenzenesulfonamide, Bromodomain-containing protein 4, ... | | 著者 | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | | 登録日 | 2015-09-23 | | 公開日 | 2016-01-13 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.3 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
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8BDS
 | | Ternary complex between VCB, BRD4-BD1 and PROTAC 48 | | 分子名称: | (2S,4R)-N-[(1S)-1-(4-chlorophenyl)-3-[2-[2-[2-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8$l^{5},11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-propyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | 著者 | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | 登録日 | 2022-10-20 | | 公開日 | 2023-02-15 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
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8BEB
 | | Ternary complex between VCB, BRD4-BD1 and PROTAC 49 | | 分子名称: | (2~{S},4~{R})-~{N}-[(1~{S})-3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Elongin-B, ... | | 著者 | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | 登録日 | 2022-10-21 | | 公開日 | 2023-02-15 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (3.18 Å) | | 主引用文献 | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
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8BDX
 | | Ternary complex between VCB, BRD4-BD2 and PROTAC 48 | | 分子名称: | (2S,4R)-N-[(1S)-1-(4-chlorophenyl)-3-[2-[2-[2-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8$l^{5},11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-propyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Elongin-B, ... | | 著者 | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A. | | 登録日 | 2022-10-20 | | 公開日 | 2023-02-15 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.93 Å) | | 主引用文献 | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
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8BDT
 | | Ternary complex between VCB, BRD4-BD2 and PROTAC 51 | | 分子名称: | (2~{S},4~{R})-~{N}-[(1~{S})-3-[2-[2-[2-[2-[2-[(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),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Elongin-B, ... | | 著者 | Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A.A. | | 登録日 | 2022-10-20 | | 公開日 | 2023-02-15 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
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