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3U5L
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BU of 3u5l by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with a benzo-triazepine ligand (BzT-7)
Descriptor: 1,2-ETHANEDIOL, 8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine, Bromodomain-containing protein 4
Authors:Filippakopoulos, P, Picaud, S, Felletar, I, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Bracher, F, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2011-10-11
Release date:2011-11-23
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:Benzodiazepines and benzotriazepines as protein interaction inhibitors targeting bromodomains of the BET family.
Bioorg.Med.Chem., 20, 2012
6WW8
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BU of 6ww8 by Molmil
BRD4 Bromodomain 1 in complex with triple CDK4/6-PI3K-BET inhibitor
Descriptor: 7-cyclopentyl-N,N-dimethyl-2-({4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide, Bromodomain-containing protein 4
Authors:Vann, K.R, Kutateladze, T.G.
Deposit date:2020-05-08
Release date:2020-08-26
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.302 Å)
Cite:A triple action CDK4/6-PI3K-BET inhibitor with augmented cancer cell cytotoxicity.
Cell Discov, 6, 2020
6WVX
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BU of 6wvx by Molmil
Crystal structure of the first bromodomain of human BRD4 with benzodiazepine inhibitor
Descriptor: 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
Authors:Eron, S.J.
Deposit date:2020-05-07
Release date:2021-09-01
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.55 Å)
Cite: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
6WWB
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BU of 6wwb by Molmil
Crystal Structure of the second bromodomain of human BRD2 in complex with the compound 3b
Descriptor: 1,2-ETHANEDIOL, 2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-((1-(4-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetamido)butyl)-1H-1,2,3-triazol-4-yl)methyl)acetamide, Bromodomain-containing protein 2
Authors:White, S.W, Yun, M.
Deposit date:2020-05-08
Release date:2021-11-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Phenyl-Glutarimides: Alternative Cereblon Binders for the Design of PROTACs.
Angew.Chem.Int.Ed.Engl., 60, 2021
6X7B
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BU of 6x7b by Molmil
BRD4 Bromodomain 1 in complex with multi-action inhibitor SRX3212P
Descriptor: 7-[7-oxo-5-(piperazin-1-yl)-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide, Bromodomain-containing protein 4
Authors:Vann, K.R, Kutateladze, T.G.
Deposit date:2020-05-29
Release date:2020-08-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.951 Å)
Cite:Design of thienopyranone-based BET inhibitors that bind multiple synthetic lethality targets.
Sci Rep, 10, 2020
6XVC
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BU of 6xvc by Molmil
CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 1
Descriptor: (4~{R})-4-[(1~{R})-1-[7-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4
Authors:Bader, G, Kessler, D, Wolkerstorfer, B.
Deposit date:2020-01-21
Release date:2020-07-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.098 Å)
Cite:PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy.
Angew.Chem.Int.Ed.Engl., 59, 2020
6XV7
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BU of 6xv7 by Molmil
CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 2
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N},3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
Authors:Bader, G, Kessler, D, Wolkerstorfer, B.
Deposit date:2020-01-21
Release date:2020-07-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.668 Å)
Cite:PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy.
Angew.Chem.Int.Ed.Engl., 59, 2020
6XUZ
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BU of 6xuz by Molmil
CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 4
Descriptor: 6-[1-[(2~{S})-1-methoxypropan-2-yl]-6-[(3~{S})-3-methylmorpholin-4-yl]imidazo[4,5-c]pyridin-2-yl]-3-methyl-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine, Bromodomain-containing protein 4
Authors:Bader, G, Kessler, D, Wolkerstorfer, B.
Deposit date:2020-01-21
Release date:2020-07-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.07 Å)
Cite:PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy.
Angew.Chem.Int.Ed.Engl., 59, 2020
6XV3
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BU of 6xv3 by Molmil
CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 3
Descriptor: 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
Authors:Bader, G, Kessler, D, Wolkerstorfer, B.
Deposit date:2020-01-21
Release date:2020-07-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy.
Angew.Chem.Int.Ed.Engl., 59, 2020
6YIM
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BU of 6yim by Molmil
Crystal structure of the CREBBP bromodomain in complex with a benzo-diazepine ligand
Descriptor: (4~{R})-~{N}-[3-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)propyl]-4-methyl-2-oxidanylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide, CREBBP
Authors:Picaud, S, Brand, M, Tobias, K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Conway, S, Filippakopoulos, P.
Deposit date:2020-04-01
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.23 Å)
Cite:Crystal structure of the CREBBP bromodomain in complex with a benzo-diazepine ligand
To Be Published
6X7C
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BU of 6x7c by Molmil
BRD4 Bromodomain 1 in complex with multi-action inhibitor SRX3212
Descriptor: 7-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide, Bromodomain-containing protein 4
Authors:Vann, K.R, Kutateladze, T.G.
Deposit date:2020-05-29
Release date:2020-08-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Design of thienopyranone-based BET inhibitors that bind multiple synthetic lethality targets.
Sci Rep, 10, 2020
6YIK
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BU of 6yik by Molmil
Crystal structure of the CREBBP bromodomain in complex with a tetrahydroquinoxaline ligand
Descriptor: (3~{R})-~{N}-[3-(3,4-dihydro-2~{H}-quinolin-1-yl)-2,2-bis(fluoranyl)propyl]-3-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinoxaline-5-carboxamide, CREBBP
Authors:Picaud, S, Brand, M, Tobias, K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Conway, S, Filippakopoulos, P.
Deposit date:2020-04-01
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal structure of the CREBBP bromodomain in complex with a tetrahydroquinoxaline ligand
To Be Published
6WGX
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BU of 6wgx by Molmil
Cocrystal of BRD4(D1) with a selective inhibitor
Descriptor: 1,2-ETHANEDIOL, 4-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine, Bromodomain-containing protein 4
Authors:Johnson, J.A, Cui, H, Shi, K, Aihara, H, Pomerantz, W.C.K.
Deposit date:2020-04-06
Release date:2020-10-07
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Selective N-Terminal BET Bromodomain Inhibitors by Targeting Non-Conserved Residues and Structured Water Displacement*.
Angew.Chem.Int.Ed.Engl., 60, 2021
6YB4
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BU of 6yb4 by Molmil
Crystal structure of human ATAD2 bromodomain in complex with N-(4-bromo-3-(3-methylpyrrolidin-1-yl)sulfonyl)phenyl)-2-(-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
Descriptor: 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, SULFATE ION, ...
Authors:Chung, C.
Deposit date:2020-03-15
Release date:2020-05-06
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Optimization of Potent ATAD2 and CECR2 Bromodomain Inhibitors with an Atypical Binding Mode.
J.Med.Chem., 63, 2020
6YQN
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BU of 6yqn by Molmil
Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW9
Descriptor: 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
Authors:Joerger, A.C, Balourdas, D.I, Weiser, T, Chatterjee, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-04-17
Release date:2020-05-06
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Characterization of a dual BET/HDAC inhibitor for treatment of pancreatic ductal adenocarcinoma.
Int.J.Cancer, 147, 2020
6X7D
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BU of 6x7d by Molmil
BRD4 Bromodomain 1 in complex with multi-action inhibitor SF2523P
Descriptor: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(piperazin-1-yl)-7H-thieno[3,2-b]pyran-7-one, Bromodomain-containing protein 4
Authors:Vann, K.R, Kutateladze, T.G.
Deposit date:2020-05-29
Release date:2020-08-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Design of thienopyranone-based BET inhibitors that bind multiple synthetic lethality targets.
Sci Rep, 10, 2020
6YIN
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BU of 6yin by Molmil
Crystal structure of the first bromodomain of BRD4 in complex with a benzo-diazepine ligand
Descriptor: (4~{R})-~{N}-[3-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)propyl]-4-methyl-2-oxidanylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide, Bromodomain-containing protein 4
Authors:Picaud, S, Brand, M, Tobias, K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Conway, S, Filippakopoulos, P.
Deposit date:2020-04-01
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Crystal structure of the first bromodomain of BRD4 in complex with a benzo-diazepine ligand
To Be Published
6YQP
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BU of 6yqp by Molmil
Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW22
Descriptor: (~{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
Authors:Joerger, A.C, Balourdas, D.I, Weiser, T, Chatterjee, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-04-17
Release date:2020-05-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Characterization of a dual BET/HDAC inhibitor for treatment of pancreatic ductal adenocarcinoma.
Int.J.Cancer, 147, 2020
6YQO
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BU of 6yqo by Molmil
Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW12
Descriptor: (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
Authors:Joerger, A.C, Balourdas, D.I, Weiser, T, Chatterjee, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-04-17
Release date:2020-05-06
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.07 Å)
Cite:Characterization of a dual BET/HDAC inhibitor for treatment of pancreatic ductal adenocarcinoma.
Int.J.Cancer, 147, 2020
6YIL
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BU of 6yil by Molmil
Crystal structure of the CREBBP bromodomain in complex with a tetrahydroquinoxaline ligand
Descriptor: (3~{R})-~{N}-[3-(3,4-dihydro-2~{H}-quinolin-1-yl)-2,2-bis(fluoranyl)propyl]-3-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinoxaline-5-carboxamide, CREBBP
Authors:Picaud, S, Brand, M, Tobias, K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Conway, S, Filippakopoulos, P.
Deposit date:2020-04-01
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.22 Å)
Cite:Crystal structure of the CREBBP bromodomain in complex with a tetrahydroquinoxaline ligand
To Be Published
6YIJ
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BU of 6yij by Molmil
Crystal structure of the CREBBP bromodomain in complex with a benzo-diazepine ligand
Descriptor: (4~{R})-6-[(~{E})-5-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)pent-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one, CREBBP
Authors:Picaud, S, Brand, M, Tobias, K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Conway, S, Filippakopoulos, P.
Deposit date:2020-04-01
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of the CREBBP bromodomain in complex with a benzo-diazepine ligand
To Be Published
6Z7F
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BU of 6z7f by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-(2-(1H-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 2, DI(HYDROXYETHYL)ETHER, ...
Authors:Chung, C.
Deposit date:2020-05-30
Release date:2020-07-29
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.605 Å)
Cite:Design and Synthesis of a Highly Selective andIn Vivo-Capable Inhibitor of the Second Bromodomain of the Bromodomain and Extra Terminal Domain Family of Proteins.
J.Med.Chem., 63, 2020
6Z7L
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BU of 6z7l by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 with GSK789
Descriptor: (3~{R},4~{R})-~{N}-cyclohexyl-4-[[5-(furan-2-yl)-3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl]amino]-1-methyl-piperidine-3-carboxamide, Bromodomain-containing protein 4
Authors:Chung, C.
Deposit date:2020-05-31
Release date:2020-07-29
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.624 Å)
Cite:GSK789: A Selective Inhibitor of the First Bromodomains (BD1) of the Bromo and Extra Terminal Domain (BET) Proteins.
J.Med.Chem., 63, 2020
5CQT
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BU of 5cqt by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand
Descriptor: Bromodomain-containing protein 4, N-cyclohexyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
Authors:Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y.
Deposit date:2015-07-22
Release date:2016-01-13
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.6 Å)
Cite: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
5CUB
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BU of 5cub by Molmil
Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with 314268-40-1 (SGC - Diamond I04-1 fragment screening)
Descriptor: 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B, methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
Authors:Bradley, A, Pearce, N, Krojer, T, Ng, J, Talon, R, Vollmar, M, Jose, B, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2015-07-24
Release date:2015-09-09
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of the second bromodomain of bromodomain adjancent to zinc finger domain protein 2B (BAZ2B) in complex with 314268-40-1 (SGC - Diamond I04-1 fragment screening)
To be published

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