4NYW
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![BU of 4nyw by Molmil](/molmil-images/mine/4nyw) | Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand | Descriptor: | (3R)-N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide, 1,2-ETHANEDIOL, CREB-binding protein, ... | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Rooney, T.P.C, Fedorov, O, Martin, S, Monteiro, O.P, Conway, S.J, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-12-11 | Release date: | 2014-01-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand TO BE PUBLISHED
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4NYX
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![BU of 4nyx by Molmil](/molmil-images/mine/4nyx) | Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand | Descriptor: | (3R)-N-[3-(7-methoxy-3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide, CREB-binding protein | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Rooney, T.P.C, Fedorov, O, Martin, S, Monteiro, O.P, Conway, S.J, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-12-11 | Release date: | 2014-01-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand TO BE PUBLISHED
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7AMH
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![BU of 7amh by Molmil](/molmil-images/mine/7amh) | SmBRD3(2), Second Bromodomain of Bromodomain 3 from Schistosoma mansoni in complex with DM-A-33, an iBET726 analogue | Descriptor: | 4-{(2S, 4R)-1-acetyl-4-[(1-benzothiophen-6-yl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl}benzoic acid, Putative bromodomain-containing protein 3, ... | Authors: | McArdle, D, Schiedel, M, McDonough, M.A, Conway, S.J. | Deposit date: | 2020-10-08 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.863 Å) | Cite: | SBM3_2, Second Bromodomain of Bromodomain 3 from Schistosoma mansoni in complex with DM1, an iBET726 analogue To Be Published
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3SVH
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![BU of 3svh by Molmil](/molmil-images/mine/3svh) | Crystal Structure of the bromdomain of human CREBBP in complex with a 3,5-dimethylisoxazol ligand | Descriptor: | 1,2-ETHANEDIOL, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxybenzoic acid, CREB-binding protein | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Hewings, S.D, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Conway, S.J, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2011-07-12 | Release date: | 2011-08-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure of the bromdomain of human CREBBP in complex with a 3,5-dimethylisoxazol ligand To be Published
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3SVG
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![BU of 3svg by Molmil](/molmil-images/mine/3svg) | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | Descriptor: | (1R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxyphenyl]ethanol, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Hewings, S.D, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Conway, S.J, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2011-07-12 | Release date: | 2011-08-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand TO BE PUBLISHED
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7AMC
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![BU of 7amc by Molmil](/molmil-images/mine/7amc) | SmBRD3(2), Bromodomain 2 of the Bromodomain 3 protein from Schistosoma mansoni in complex with iBET726 | Descriptor: | 1,2-ETHANEDIOL, 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid, GLYCEROL, ... | Authors: | Schiedel, M, McDonough, M.A, Conway, S.J. | Deposit date: | 2020-10-08 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | SBM3, Bromodomain 3 from Schistosoma mansoni in complex with iBET726 To Be Published
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4AVX
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![BU of 4avx by Molmil](/molmil-images/mine/4avx) | Hepatocyte Growth Factor-Regulated Tyrosine Kinase Substrate (Hgs-Hrs) bound to an IP2 compound at 1.68 A Resolution | Descriptor: | 1,2-ETHANEDIOL, HEPATOCYTE GROWTH FACTOR-REGULATED TYROSINE KINASE SUBSTRATE, PHOSPHORIC ACID MONO-(2,3,4,6-TETRAHYDROXY-5-PHOSPHONOOXY-CYCLOHEXYL) ESTER, ... | Authors: | Williams, E, Canning, P, Shrestha, L, Krojer, T, Vollmar, M, Slowey, A, Conway, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Bullock, A. | Deposit date: | 2012-05-30 | Release date: | 2012-06-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Crystal Structure of the Tandem Vhs and Fyve Domains of Hepatocyte Growth Factor-Regulated Tyrosine Kinase Substrate (Hgs-Hrs) Bound to an Ip2 Compound at 1.68 A Resolution To be Published
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6FT3
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![BU of 6ft3 by Molmil](/molmil-images/mine/6ft3) | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | Descriptor: | 1,2-ETHANEDIOL, 3-[(~{R})-cyclopropyl(oxidanyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol, Bromodomain-containing protein 4 | Authors: | Filippakopoulos, P, Picaud, S, Pike, A.C.W, Krojer, T, Conway, S.J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Structural Genomics Consortium (SGC) | Deposit date: | 2018-02-20 | Release date: | 2018-04-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | BET bromodomain ligands: Probing the WPF shelf to improve BRD4 bromodomain affinity and metabolic stability. Bioorg.Med.Chem., 26, 2018
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6FSY
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![BU of 6fsy by Molmil](/molmil-images/mine/6fsy) | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | Descriptor: | 1,2-ETHANEDIOL, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol, Bromodomain-containing protein 4 | Authors: | Filippakopoulos, P, Picaud, S, Conway, S.J, Pike, A.C.W, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Structural Genomics Consortium (SGC) | Deposit date: | 2018-02-20 | Release date: | 2018-04-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | BET bromodomain ligands: Probing the WPF shelf to improve BRD4 bromodomain affinity and metabolic stability. Bioorg.Med.Chem., 26, 2018
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6FT4
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![BU of 6ft4 by Molmil](/molmil-images/mine/6ft4) | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | Descriptor: | 3-[[4,4-bis(fluoranyl)piperidin-1-yl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol, Bromodomain-containing protein 4 | Authors: | Filippakopoulos, P, Picaud, S, Pike, A.C.W, Krojer, T, Conway, S.J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | Deposit date: | 2018-02-20 | Release date: | 2018-04-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | BET bromodomain ligands: Probing the WPF shelf to improve BRD4 bromodomain affinity and metabolic stability. Bioorg.Med.Chem., 26, 2018
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6YIJ
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![BU of 6yij by Molmil](/molmil-images/mine/6yij) | 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
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8CKF
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![BU of 8ckf by Molmil](/molmil-images/mine/8ckf) | Crystal Structure of the first bromodomain of human BRD4 L94C variant in complex with racemic 3,5-dimethylisoxazol ligand | Descriptor: | 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{S})-oxidanyl(pyridin-3-yl)methyl]phenol, Bromodomain-containing protein 4 | Authors: | Thomas, A.M, McDonough, M.A, Schiedel, M, Conway, S.J. | Deposit date: | 2023-02-15 | Release date: | 2023-08-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Mutate and Conjugate: A Method to Enable Rapid In-Cell Target Validation. Acs Chem.Biol., 18, 2023
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6YIM
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![BU of 6yim by Molmil](/molmil-images/mine/6yim) | 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
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6YIK
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![BU of 6yik by Molmil](/molmil-images/mine/6yik) | 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
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6YIN
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![BU of 6yin by Molmil](/molmil-images/mine/6yin) | 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
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6YIL
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![BU of 6yil by Molmil](/molmil-images/mine/6yil) | 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
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4J0R
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![BU of 4j0r by Molmil](/molmil-images/mine/4j0r) | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | Descriptor: | 1,2-ETHANEDIOL, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol, Bromodomain-containing protein 4, ... | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Hewings, D.S, von Delft, F, Conway, S.J, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-01-31 | Release date: | 2013-02-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Optimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands. J.Med.Chem., 56, 2013
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4J0S
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![BU of 4j0s by Molmil](/molmil-images/mine/4j0s) | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | Descriptor: | 1,2-ETHANEDIOL, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl)methyl]phenol, Bromodomain-containing protein 4 | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Hewings, D.S, von Delft, F, Conway, S.J, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-01-31 | Release date: | 2013-02-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Optimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands. J.Med.Chem., 56, 2013
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