1CBN
 
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4UIX
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 7-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-1-thian-4-yl)-5-methyl-4-oxo-4H,5H-thieno-3,2-c-pyridine-2- carboxamide | | Descriptor: | 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 4, CALCIUM ION, ... | | Authors: | Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G. | | Deposit date: | 2015-04-03 | | Release date: | 2015-04-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
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4UIT
 | | BROMODOMAIN OF HUMAN BRD9 WITH 7-(3,4-dimethoxyphenyl)-2-(4- methanesulfonylpiperazine-1-carbonyl)-5-methyl-4H,5H-thieno-3,2-c- pyridin-4-one | | Descriptor: | 7-(3,4-dimethoxyphenyl)-5-methyl-2-(4-methylsulfonylpiperazin-1-yl)carbonyl-thieno[3,2-c]pyridin-4-one, BROMODOMAIN-CONTAINING PROTEIN 9 | | Authors: | Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G. | | Deposit date: | 2015-04-03 | | Release date: | 2015-04-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
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4UIZ
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 7-(3,4-dimethoxyphenyl)-2-(4-methanesulfonylpiperazine-1-carbonyl)-5-methyl-4H,5H-thieno-3,2-c- pyridin-4-one | | Descriptor: | 1,2-ETHANEDIOL, 7-(3,4-dimethoxyphenyl)-5-methyl-2-(4-methylsulfonylpiperazin-1-yl)carbonyl-thieno[3,2-c]pyridin-4-one, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G. | | Deposit date: | 2015-04-03 | | Release date: | 2015-04-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
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4UIV
 | | BROMODOMAIN OF HUMAN BRD9 WITH N-(1,1-dioxo-1-thian-4-yl)-5-methyl-4- oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c-pyridine-2- carboximidamide | | Descriptor: | 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 9, N-(1,1-dioxo-1-thian-4-yl)-5-methyl-4-oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c-pyridine-2-carboximidamide | | Authors: | Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G. | | Deposit date: | 2015-04-03 | | Release date: | 2015-04-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
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4UIU
 | | BROMODOMAIN OF HUMAN BRD9 WITH 7-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-1- thian-4-yl)-5-methyl-4-oxo-4H,5H-thieno-3,2-c-pyridine-2-carboxamide | | Descriptor: | BROMODOMAIN-CONTAINING PROTEIN 9, N-[1,1-bis(oxidanylidene)thian-4-yl]-7-(3,4-dimethoxyphenyl)-5-methyl-4-oxidanylidene-thieno[3,2-c]pyridine-2-carboxamide | | Authors: | Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G. | | Deposit date: | 2015-04-03 | | Release date: | 2015-04-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
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4UIY
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH N-(1,1-dioxo-1-thian-4-yl)- 5-methyl-4-oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c- pyridine-2-carboximidamide | | Descriptor: | 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 4, N-[1,1-bis(oxidanylidene)thian-4-yl]-5-methyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide | | Authors: | Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G. | | Deposit date: | 2015-04-03 | | Release date: | 2015-04-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
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4UIW
 | | BROMODOMAIN OF HUMAN BRD9 WITH N-(1,1-dioxo-1-thian-4-yl)-5-ethyl-4- oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c-pyridine-2- carboximidamide | | Descriptor: | 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 9, N'-[1,1-bis(oxidanylidene)thian-4-yl]-5-ethyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide | | Authors: | Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G. | | Deposit date: | 2015-04-03 | | Release date: | 2015-04-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
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1AB1
 | | SI FORM CRAMBIN | | Descriptor: | CRAMBIN (SER22/ILE25), ETHANOL | | Authors: | Teeter, M.M, Yamano, A. | | Deposit date: | 1997-01-31 | | Release date: | 1997-08-12 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (0.89 Å) | | Cite: | Crystal structure of Ser-22/Ile-25 form crambin confirms solvent, side chain substate correlations.
J.Biol.Chem., 272, 1997
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1CNR
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7P4S
 | | BROMODOMAIN OF HUMAN TAF1 (2) WITH naphthyridinone compound | | Descriptor: | 8-[[1-(3-azanylpropyl)piperidin-4-yl]amino]-5-[5-(hydroxymethyl)pyridin-3-yl]-3-methyl-1~{H}-1,7-naphthyridin-2-one, Isoform 2a of Transcription initiation factor TFIID subunit 1 | | Authors: | Chung, C. | | Deposit date: | 2021-07-13 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Optimization of Naphthyridones into Selective TATA-Binding Protein Associated Factor 1 (TAF1) Bromodomain Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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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: | 2024-05-01 | | 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 | | Last modified: | 2024-05-15 | | 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 | | Last modified: | 2024-05-15 | | 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 | | 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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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 | | Last modified: | 2024-05-01 | | 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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9FBY
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9FBX
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5-(1-benzyl-4-chloro-1H-imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one | | Descriptor: | 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 5-(1-benzyl-4-chloro-1H-imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one, ... | | Authors: | Chung, C. | | Deposit date: | 2024-05-14 | | Release date: | 2024-06-26 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | Structure- and Property-Based Optimization of Efficient Pan-Bromodomain and Extra Terminal Inhibitors to Identify Oral and Intravenous Candidate I-BET787.
J.Med.Chem., 67, 2024
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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: | 2024-05-01 | | 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: | 2024-05-01 | | 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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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: | 2024-05-01 | | 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: | 2024-05-01 | | 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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