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: | 2020-09-23 | 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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6FFE
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6FFF
| Human BRD2 C-terminal bromodomain with (S)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carboxamide | Descriptor: | (S)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carboxamide, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | Authors: | Chung, C. | Deposit date: | 2018-01-07 | Release date: | 2019-01-30 | Last modified: | 2020-02-12 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Discovery of Tetrahydroquinoxalines as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with Selectivity for the Second Bromodomain. J.Med.Chem., 61, 2018
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6FFG
| Human BRD2 C-terminal bromodomain with (S)-1-(2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone | Descriptor: | (S)-1-(2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | Authors: | Chung, C. | Deposit date: | 2018-01-07 | Release date: | 2019-01-30 | Last modified: | 2020-02-12 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Discovery of Tetrahydroquinoxalines as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with Selectivity for the Second Bromodomain. J.Med.Chem., 61, 2018
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8B5I
| C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 7,8-dimethoxy-1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one | Descriptor: | (1~{R})-7,8-dimethoxy-1,3-dimethyl-1~{H}-3-benzazepin-2-one, 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | Authors: | Chung, C. | Deposit date: | 2022-09-22 | Release date: | 2022-11-30 | Last modified: | 2022-12-07 | Method: | X-RAY DIFFRACTION (1.604 Å) | Cite: | Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432. J.Med.Chem., 65, 2022
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8B5J
| C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 7,8-dimethoxy-1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one | Descriptor: | (5~{R})-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1~{H}-3-benzazepin-4-one, 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | Authors: | Chung, C. | Deposit date: | 2022-09-22 | Release date: | 2022-11-30 | Last modified: | 2022-12-07 | Method: | X-RAY DIFFRACTION (1.603 Å) | Cite: | Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432. J.Med.Chem., 65, 2022
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8B5G
| C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 7,8-dimethoxy-3-methyl-1,3-dihydro-2H-benzo[d]azepin-2-one | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 7,8-dimethoxy-3-methyl-1~{H}-3-benzazepin-2-one, ... | Authors: | Chung, C. | Deposit date: | 2022-09-22 | Release date: | 2022-11-30 | Last modified: | 2022-12-07 | Method: | X-RAY DIFFRACTION (1.619 Å) | Cite: | Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432. J.Med.Chem., 65, 2022
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8B5H
| C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (R)-7-((R)-1,2-dihydroxyethyl)-1,3-dimethyl-5-(1-methyl-1H-pyrazol-4-yl)-1,3-dihydro-2H-benzo[d]azepin-2-one | Descriptor: | (1~{R})-7-[(1~{R})-1,2-bis(oxidanyl)ethyl]-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1~{H}-3-benzazepin-2-one, 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, ... | Authors: | Chung, C. | Deposit date: | 2022-09-22 | Release date: | 2022-11-30 | Last modified: | 2022-12-07 | Method: | X-RAY DIFFRACTION (1.603 Å) | Cite: | Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432. J.Med.Chem., 65, 2022
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7QDL
| N-TERMINAL BROMODOMAIN OF HUMAN BRD4 with I-BET567 | Descriptor: | (2S,4R)-1-acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | Authors: | Chung, C. | Deposit date: | 2021-11-27 | Release date: | 2022-12-14 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Design, Synthesis, and Characterization of I-BET567, a Pan-Bromodomain and Extra Terminal (BET) Bromodomain Oral Candidate. J.Med.Chem., 65, 2022
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6YQS
| BRD9 with methylpiperazinyl-benzyl-amino-dimethylpyridazinone | Descriptor: | 2,4-dimethyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-one, Bromodomain-containing protein 9 | Authors: | Chung, C. | Deposit date: | 2020-04-18 | Release date: | 2021-03-24 | Method: | X-RAY DIFFRACTION (1.683 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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6YQR
| BRD9 with Biphenyl-methylamino-dimethylpyridazinone | Descriptor: | 2,4-dimethyl-5-[(2-phenylphenyl)methylamino]pyridazin-3-one, Bromodomain-containing protein 9 | Authors: | Chung, C. | Deposit date: | 2020-04-18 | Release date: | 2021-03-24 | Method: | X-RAY DIFFRACTION (1.684 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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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 | 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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6YQW
| BRD9 with 4-chloro-2-methyl-methylamino-pyridazinone | Descriptor: | 4-chloranyl-2-methyl-5-(methylamino)pyridazin-3-one, Bromodomain-containing protein 9 | Authors: | Chung, C. | Deposit date: | 2020-04-18 | Release date: | 2021-04-14 | Method: | X-RAY DIFFRACTION (1.5 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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6ZB0
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6ZB1
| C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH GSK620 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, ~{N}5-cyclopropyl-~{N}3-methyl-2-oxidanylidene-1-(phenylmethyl)pyridine-3,5-dicarboxamide | Authors: | Chung, C. | Deposit date: | 2020-06-06 | Release date: | 2020-08-05 | Last modified: | 2020-09-23 | Method: | X-RAY DIFFRACTION (1.6 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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6Z7F
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6ZB2
| C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH GSK549 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, DI(HYDROXYETHYL)ETHER, ... | Authors: | Chung, C. | Deposit date: | 2020-06-06 | Release date: | 2020-08-05 | Last modified: | 2020-09-23 | Method: | X-RAY DIFFRACTION (2.282 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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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: | 2020-09-23 | 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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6SWO
| C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH iBET-BD1 (GSK778) | Descriptor: | 1,2-ETHANEDIOL, 4-[2-(methoxymethyl)-1-[(1~{R})-1-phenylethyl]-8-[[(3~{S})-pyrrolidin-3-yl]methoxy]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole, Bromodomain-containing protein 2 | Authors: | Chung, C. | Deposit date: | 2019-09-22 | Release date: | 2020-04-01 | Last modified: | 2020-05-06 | Method: | X-RAY DIFFRACTION (1.601 Å) | Cite: | Selective targeting of BD1 and BD2 of the BET proteins in cancer and immunoinflammation. Science, 368, 2020
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6SWN
| N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH iBET-BD1 (GSK778) | Descriptor: | 1,2-ETHANEDIOL, 4-[2-(methoxymethyl)-1-[(1~{R})-1-phenylethyl]-8-[[(3~{S})-pyrrolidin-3-yl]methoxy]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole, Bromodomain-containing protein 4, ... | Authors: | Chung, C. | Deposit date: | 2019-09-22 | Release date: | 2020-04-01 | Last modified: | 2020-05-06 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Selective targeting of BD1 and BD2 of the BET proteins in cancer and immunoinflammation. Science, 368, 2020
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7A9U
| N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 3-(3-(but-3-yn-1-yl)-3H-diazirin-3-yl)-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)propanamide | Descriptor: | 1,2-ETHANEDIOL, 3-(3-(but-3-yn-1-yl)-3H-diazirin-3-yl)-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)propanamide, Bromodomain-containing protein 4 | Authors: | Chung, C. | Deposit date: | 2020-09-02 | Release date: | 2020-10-21 | Last modified: | 2020-12-16 | Method: | X-RAY DIFFRACTION (1.444 Å) | Cite: | A Photoaffinity-Based Fragment-Screening Platform for Efficient Identification of Protein Ligands. Angew.Chem.Int.Ed.Engl., 59, 2020
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6SWP
| C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH iBET-BD2 (GSK046) | Descriptor: | 1,2-ETHANEDIOL, 4-acetamido-3-fluoranyl-~{N}-(4-oxidanylcyclohexyl)-5-[(1~{S})-1-phenylethoxy]benzamide, Bromodomain-containing protein 2 | Authors: | Chung, C. | Deposit date: | 2019-09-22 | Release date: | 2020-04-01 | Last modified: | 2020-05-06 | Method: | X-RAY DIFFRACTION (1.604 Å) | Cite: | Selective targeting of BD1 and BD2 of the BET proteins in cancer and immunoinflammation. Science, 368, 2020
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6SWQ
| N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH iBET-BD2 (GSK046) | Descriptor: | 1,2-ETHANEDIOL, 4-acetamido-3-fluoranyl-~{N}-(4-oxidanylcyclohexyl)-5-[(1~{S})-1-phenylethoxy]benzamide, Bromodomain-containing protein 4 | Authors: | Chung, C. | Deposit date: | 2019-09-22 | Release date: | 2020-04-01 | Last modified: | 2020-05-06 | Method: | X-RAY DIFFRACTION (1.601 Å) | Cite: | Selective targeting of BD1 and BD2 of the BET proteins in cancer and immunoinflammation. Science, 368, 2020
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6TPY
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