6PSB
 
 | | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 18 (5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one) | | Descriptor: | 5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one, Bromodomain-containing protein 4 | | Authors: | Ilyichova, O.V, Scanlon, M.J. | | Deposit date: | 2019-07-12 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Synthesis and elaboration of N-methylpyrrolidone as an acetamide fragment substitute in bromodomain inhibition.
Bioorg.Med.Chem., 27, 2019
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8EWV
 | | DNA-encoded library (DEL)-enabled discovery of proximity inducing small molecules | | Descriptor: | Bromodomain-containing protein 4, Elongin-B, Elongin-C, ... | | Authors: | Schreiber, S.L, Shu, W, Ma, X, Michaud, G, Bonazzi, S, Berst, F. | | Deposit date: | 2022-10-24 | | Release date: | 2023-10-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | DNA-encoded library-enabled discovery of proximity-inducing small molecules.
Nat.Chem.Biol., 20, 2024
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6XVC
 | | 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
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6XV7
 | | 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
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8FVK
 | | First bromodomain of BRD4 liganded with CCS-1477 | | Descriptor: | (6S)-1-[3,4-bis(fluoranyl)phenyl]-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Schonbrunn, E, Bikowitz, M. | | Deposit date: | 2023-01-19 | | Release date: | 2024-02-07 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Group 3 medulloblastoma transcriptional networks collapse under domain specific EP300/CBP inhibition.
Nat Commun, 15, 2024
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4A9L
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1,3-DIMETHYL-6-(MORPHOLINE- 4-SULFONYL)-1,2,3,4-TETRAHYDROQUINAZOLIN-2-ONE | | Descriptor: | 1,2-ETHANEDIOL, 1,3-dimethyl-6-(morpholin-4-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one, BROMODOMAIN-CONTAINING PROTEIN 4, ... | | Authors: | Chung, C.W, Bamborough, P. | | Deposit date: | 2011-11-26 | | Release date: | 2012-01-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Fragment-Based Discovery of Bromodomain Inhibitors Part 1: Inhibitor Binding Modes and Implications for Lead Discovery.
J.Med.Chem., 55, 2012
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7FH2
 | | Crystal structure of the first bromodomain of BRD4 in complex with 16D10 | | Descriptor: | Bromodomain-containing protein 4, CHLORIDE ION, N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]-4,5-dimethoxy-phenyl]ethyl]ethanamide | | Authors: | Yokoyama, T, Hirasawa, N. | | Deposit date: | 2021-07-29 | | Release date: | 2022-08-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.492 Å) | | Cite: | A chalcone derivative suppresses TSLP induction in mice and human keratinocytes through binding to BET family proteins.
Biochem Pharmacol, 194, 2021
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3P5O
 | | Crystal Structure of the First Bromodomain of Human Brd4 in complex with IBET inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide, Bromodomain-containing protein 4 | | Authors: | Chung, C. | | Deposit date: | 2010-10-09 | | Release date: | 2010-11-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Suppression of inflammation by a synthetic histone mimic
Nature, 468, 2010
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5LJ1
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one | | Descriptor: | 1,2-ETHANEDIOL, 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one, Bromodomain-containing protein 4 | | Authors: | Chung, C, Bamborough, P, Demont, E. | | Deposit date: | 2016-07-17 | | Release date: | 2016-08-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Chemical Probe for the ATAD2 Bromodomain.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5LJ2
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(5-aminopyridin-3-yl)-8-(((3R,4R)-3-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-3-methyl-1,7-naphthyridin-2(1H)-one | | Descriptor: | 1,2-ETHANEDIOL, 5-(5-aminopyridin-3-yl)-8-(((3R,4R)-3-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-3-methyl-1,7-naphthyridin-2(1H)-one, Bromodomain-containing protein 4 | | Authors: | Chung, C, Bamborough, P, Demont, E. | | Deposit date: | 2016-07-17 | | Release date: | 2016-08-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | A Chemical Probe for the ATAD2 Bromodomain.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5M39
 | | Crystal structure of BRD4 BROMODOMAIN 1 IN COMPLEX WITH LIGAND 1 | | Descriptor: | 6-(3,4-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine, Bromodomain-containing protein 4 | | Authors: | Kessler, D, Mayer, M, Engelhardt, H, Wolkerstorfer, B, Geist, L. | | Deposit date: | 2016-10-14 | | Release date: | 2017-09-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Direct NMR Probing of Hydration Shells of Protein Ligand Interfaces and Its Application to Drug Design.
J. Med. Chem., 60, 2017
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4LR6
 | | Structure of BRD4 bromodomain 1 with a 3-methyl-4-phenylisoxazol-5-amine fragment | | Descriptor: | 3-methyl-4-phenyl-1,2-oxazol-5-amine, Bromodomain-containing protein 4, FORMIC ACID | | Authors: | Jayaram, H, Poy, F, Gehling, V, Hewitt, M, Vaswani, R, Leblanc, Y, Cote, A, Nasveschuk, C, Taylor, A, Harmange, J.-C, Audia, J, Pardo, E, Joshi, S, Sandy, P, Mertz, J, Sims, R, Bergeron, L, Bryant, B, Ravichandran, S, Yellapuntala, S, Nandana, B.S, Birudukota, S, Albrecht, B, Bellon, S. | | Deposit date: | 2013-07-19 | | Release date: | 2013-08-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Discovery, Design, and Optimization of Isoxazole Azepine BET Inhibitors.
ACS Med Chem Lett, 4, 2013
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4LRG
 | | Structure of BRD4 bromodomain 1 with a dimethyl thiophene isoxazole azepine carboxamide | | Descriptor: | 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide, Bromodomain-containing protein 4 | | Authors: | Ravichandran, S, Jayaram, H, Poy, F, Gehling, V, Hewitt, M, Vaswani, R, Leblanc, Y, Cote, A, Nasveschuk, C, Taylor, A, Harmange, J.-C, Audia, J, Pardo, E, Joshi, S, Sandy, P, Mertz, J, Sims, R, Bergeron, L, Bryant, B, Yellapuntala, S, Nandana, B.S, Birudukota, S, Albrecht, B, Bellon, S. | | Deposit date: | 2013-07-19 | | Release date: | 2013-08-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Discovery, Design, and Optimization of Isoxazole Azepine BET Inhibitors.
ACS Med Chem Lett, 4, 2013
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4CLB
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH IBET-295 | | Descriptor: | 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 4, propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate | | Authors: | Chung, C, Atkinson, S. | | Deposit date: | 2014-01-13 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The Structure Based Design of Dual Hdac/Bet Inhibitors as Novel Epigenetic Probes.
Medchemcomm, 5, 2014
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4CL9
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH I-BET295 | | Descriptor: | 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 4, propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-[[8-(oxidanylamino)-8-oxidanylidene-octanoyl]amino]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate | | Authors: | Chung, C, Atkinson, S. | | Deposit date: | 2014-01-13 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The Structure Based Design of Dual Hdac/Bet Inhibitors as Novel Epigenetic Probes.
Medchemcomm, 5, 2014
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6YQZ
 | | N-terminal domain of BRD4 with biphenyl-methyamino-dimethylpyridazinone | | Descriptor: | 1,2-ETHANEDIOL, 2,4-dimethyl-5-[(2-phenylphenyl)methylamino]pyridazin-3-one, Bromodomain-containing protein 4 | | Authors: | Chung, C. | | Deposit date: | 2020-04-18 | | Release date: | 2021-03-24 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Application of Atypical Acetyl-lysine Methyl Mimetics in the Development of Selective Inhibitors of the Bromodomain-Containing Protein 7 (BRD7)/Bromodomain-Containing Protein 9 (BRD9) Bromodomains.
J.Med.Chem., 63, 2020
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6Z7G
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6Z7M
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 (3R,4R)-N-cyclohexyl-4-((3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)amino)piperidine-3-carboxamide | | Descriptor: | (3R,4R)-N-cyclohexyl-4-((3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)amino)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 (1.26 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
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7UZN
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BMT-206059 AKA 2-{(3M)-3-(1,4-DIMETHYL-1H-1,2,3-TRIAZOL-5-YL)-8-FLUORO-5-[(S)-(OXAN-4-YL)(PHENYL)METHYL]-5H-PYRIDO[3,2-b]INDOL-7-YL}PROPAN-2-OL, TRIPLY DEUTERATED ON THE 4-METHYL GROUP | | Descriptor: | 1,2-ETHANEDIOL, 2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol, Bromodomain-containing protein 4, ... | | Authors: | Sheriff, S. | | Deposit date: | 2022-05-09 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.685 Å) | | Cite: | Development of BET Inhibitors as Potential Treatments for Cancer: Optimization of Pharmacokinetic Properties.
Acs Med.Chem.Lett., 13, 2022
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6Z7L
 | | 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
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6ZB3
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH GSK620 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, PENTAETHYLENE GLYCOL, ... | | Authors: | Chung, C. | | Deposit date: | 2020-06-06 | | Release date: | 2020-08-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.419 Å) | | Cite: | The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor.
J.Med.Chem., 63, 2020
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6RWJ
 | | Crystal Structure of BRD4(1) bound to inhibitor BUG0 (6) | | Descriptor: | Bromodomain-containing protein 4, ~{N},3-dimethyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | | Authors: | Huegle, M. | | Deposit date: | 2019-06-05 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | 4-Acyl Pyrroles as Dual BET-BRD7/9 Bromodomain Inhibitors Address BETi Insensitive Human Cancer Cell Lines.
J.Med.Chem., 63, 2020
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7ZNT
 | | CRYSTAL STRUCTURE OF AT7 IN COMPLEX WITH THE SECOND BROMODOMAIN OF HUMAN BRD4 AND PVHL:ELONGINC:ELONGINB | | Descriptor: | (2~{S},4~{R})-1-[(2~{R})-3-[6-[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]hexylsulfanyl]-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Elongin-B, ... | | Authors: | Hughes, S.J, Casement, R, Ciulli, A. | | Deposit date: | 2022-04-22 | | Release date: | 2022-09-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Functional E3 ligase hotspots and resistance mechanisms to small-molecule degraders.
Nat.Chem.Biol., 19, 2023
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5JWM
 | | Bivalent BET Bromodomain Inhibition | | Descriptor: | 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]-~{N}-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]ethanamide, Bromodomain-containing protein 4 | | Authors: | Seo, H.-S, Dhe-Paganon, S. | | Deposit date: | 2016-05-12 | | Release date: | 2016-07-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Design and characterization of bivalent BET inhibitors.
Nat.Chem.Biol., 12, 2016
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6FO5
 | | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR #17 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]phenyl]methyl]-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide | | Authors: | Raux, B, Betzi, S. | | Deposit date: | 2018-02-06 | | Release date: | 2018-06-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach.
J. Med. Chem., 61, 2018
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