5DFD
 
 | | Crystal structure of BRD2(BD2) W370F mutant with ligand 28 bound | | Descriptor: | Bromodomain-containing protein 2, GLYCEROL, methyl [(4S)-6-(1H-indol-4-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate | | Authors: | Tallant, C, Baud, M, Lin-Shiao, E, Chirgadze, D.Y, Ciulli, A. | | Deposit date: | 2015-08-26 | | Release date: | 2015-11-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition.
J.Med.Chem., 59, 2016
|
|
5D7X
 | |
8PXM
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (1R,1'R)-7,7'-(pentane-1,5-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one) | | Descriptor: | (1R)-7-[5-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-yl]oxy]pentoxy]-1,3-dimethyl-1H-3-benzazepin-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Chung, C.W. | | Deposit date: | 2023-07-23 | | Release date: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.378 Å) | | Cite: | Design and Characterization of 1,3-Dihydro-2 H -benzo[ d ]azepin-2-ones as Rule-of-5 Compliant Bivalent BET Inhibitors.
Acs Med.Chem.Lett., 14, 2023
|
|
8PX2
 | |
8PX8
 | |
8Q34
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the ligand ZZ001229a | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(1~{H}-imidazo[4,5-b]pyridin-2-ylmethyl)-3-(3-methyl-1,2-diazirin-3-yl)propanamide | | Authors: | MacLean, E.M, Gao, Q, Williams, E, Balcomb, B.H, von Delft, F, Bajusz, D, Keeley, A, Abranyi-Balogh, P, Koekemoer, L, Keseru, G.M. | | Deposit date: | 2023-08-03 | | Release date: | 2024-02-07 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Mapping protein binding sites by photoreactive fragment pharmacophores.
Commun Chem, 7, 2024
|
|
7OEO
 | |
7OEP
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]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-(1,3-dimethoxypropan-2-yl)-5-morpholin-4-yl-benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one, ... | | Authors: | Chung, C. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.
J.Med.Chem., 64, 2021
|
|
7OES
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-N-(2-phenylpropyl)-1,6-dihydropyridine-3-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-N-[(2S)-2-phenylpropyl]pyridine-3-carboxamide, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | | Authors: | Chung, C. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.
J.Med.Chem., 64, 2021
|
|
7OE5
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N5-hydroxycyclohexyl-N3-methyl-1-phenylethyl-1H-pyrazole-3,5-dicarboxamide | | Descriptor: | 1,2-ETHANEDIOL, 3N-methyl-5N-(4-oxidanylcyclohexyl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide, Bromodomain-containing protein 2 | | Authors: | Chung, C. | | Deposit date: | 2021-05-01 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | Fragment-based Scaffold Hopping: Identification of Potent, Selective, and Highly Soluble Bromo and Extra Terminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
J.Med.Chem., 64, 2021
|
|
7OE6
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N4-hydroxycyclohexyl-N2-methyl-5-phenylethyl-furan-2,4-dicarboxamide | | Descriptor: | 1,2-ETHANEDIOL, 2N-methyl-4N-(4-oxidanylcyclohexyl)-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide, Bromodomain-containing protein 2 | | Authors: | Chung, C. | | Deposit date: | 2021-05-01 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.762 Å) | | Cite: | Fragment-based Scaffold Hopping: Identification of Potent, Selective, and Highly Soluble Bromo and Extra Terminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
J.Med.Chem., 64, 2021
|
|
7OE8
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N5-((1R,5S,6r)-3-oxabicyclo[3.1.0]hexan-6-yl)-3-(1H-indol-4-yl)-N7-methyl-2,3-dihydrobenzofuran-5,7-dicarboxamide | | Descriptor: | (3S)-3-(1H-indol-4-yl)-N7-methyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 2 | | Authors: | Chung, C. | | Deposit date: | 2021-05-02 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.301 Å) | | Cite: | Optimization of a Series of 2,3-Dihydrobenzofurans as Highly Potent, Second Bromodomain (BD2)-Selective, Bromo and Extra-Terminal Domain (BET) Inhibitors.
J.Med.Chem., 64, 2021
|
|
7OE4
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-methyl-4-propionyl-1H-pyrrole-2-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, Bromodomain-containing protein 2, ... | | Authors: | Chung, C. | | Deposit date: | 2021-05-01 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.653 Å) | | Cite: | Fragment-based Scaffold Hopping: Identification of Potent, Selective, and Highly Soluble Bromo and Extra Terminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
J.Med.Chem., 64, 2021
|
|
7OGY
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-benzyl-N5-cyclopropyl-N3-methyl-1H-pyrazole-3,5-dicarboxamide | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Chung, C. | | Deposit date: | 2021-05-07 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | Fragment-based Scaffold Hopping: Identification of Potent, Selective, and Highly Soluble Bromo and Extra Terminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
J.Med.Chem., 64, 2021
|
|
7OER
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-(2,2-diphenylethyl)-1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, N-(2,2-diphenylethyl)-1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-pyridine-3-carboxamide | | Authors: | Chung, C. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.
J.Med.Chem., 64, 2021
|
|
7OE9
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH rac-N5-((1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl)-N7,3-dimethyl-3-phenyl-2,3-dihydrobenzofuran-5,7-dicarboxamide | | Descriptor: | (3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 2 | | Authors: | Chung, C. | | Deposit date: | 2021-05-02 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | Optimization of a Series of 2,3-Dihydrobenzofurans as Highly Potent, Second Bromodomain (BD2)-Selective, Bromo and Extra-Terminal Domain (BET) Inhibitors.
J.Med.Chem., 64, 2021
|
|
4Y03
 | | Crystal Structure of the fifth bromodomain of human PB1 in complex with salicylic acid | | Descriptor: | 2-HYDROXYBENZOIC ACID, CITRIC ACID, Protein polybromo-1 | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Fedorov, O, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-02-05 | | Release date: | 2015-05-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Crystal Structure of the fifth bromodomain of human PB1 in complex with salicylic acid
To Be Published
|
|
4XY9
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a 2-amine-9H-purine ligand | | Descriptor: | 1,2-ETHANEDIOL, 6-(5-bromo-2-methoxyphenyl)-9H-purin-2-amine, Bromodomain-containing protein 4 | | Authors: | Picaud, S, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Filippakopoulos, P, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-02-02 | | Release date: | 2015-03-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | 9H-Purine Scaffold Reveals Induced-Fit Pocket Plasticity of the BRD9 Bromodomain.
J.Med.Chem., 58, 2015
|
|
4XUA
 | | Crystal Structure of the bromodomain of human BAZ2B in complex with E11919 BAZ2-ICR analogue | | Descriptor: | 1,2-ETHANEDIOL, 4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-01-25 | | Release date: | 2015-03-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure Enabled Design of BAZ2-ICR, A Chemical Probe Targeting the Bromodomains of BAZ2A and BAZ2B.
J.Med.Chem., 58, 2015
|
|
7OET
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1,5-dimethyl-N-(2-(methylamino)-2-oxo-1-(tetrahydro-2H-pyran-4-yl)ethyl)-6-oxo-N-(2-phenyl-2-(pyridin-2-yl)ethyl)-1,6-dihydropyridine-3-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 1,5-dimethyl-~{N}-[(1~{R})-2-(methylamino)-1-(oxan-4-yl)-2-oxidanylidene-ethyl]-6-oxidanylidene-~{N}-[(2~{S})-2-phenyl-2-pyridin-2-yl-ethyl]pyridine-3-carboxamide, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | | Authors: | Chung, C. | | Deposit date: | 2021-09-21 | | Release date: | 2021-10-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.
J.Med.Chem., 64, 2021
|
|
7AV9
 | | Crystal Structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2 | | Descriptor: | 1,2-ETHANEDIOL, PH-interacting protein | | Authors: | Krojer, T, Talon, R, Fairhead, M, Szykowska, A, Burgess-Brown, N.A, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | | Deposit date: | 2020-11-04 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Crystal Structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group C2
To Be Published
|
|
4XUB
 | | Crystal Structure of the bromodomain of human BAZ2B in complex with BAZ2-ICR chemical probe | | Descriptor: | 1,2-ETHANEDIOL, 4-{4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-5-yl}benzonitrile, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-01-25 | | Release date: | 2015-03-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure Enabled Design of BAZ2-ICR, A Chemical Probe Targeting the Bromodomains of BAZ2A and BAZ2B.
J.Med.Chem., 58, 2015
|
|
4XYA
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a 2-amine-9H-purine ligand | | Descriptor: | 1,2-ETHANEDIOL, 6-(5-bromo-1-benzofuran-7-yl)-9H-purin-2-amine, Bromodomain-containing protein 4 | | Authors: | Picaud, S, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Filippakopoulos, P, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-02-02 | | Release date: | 2015-03-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | 9H-Purine Scaffold Reveals Induced-Fit Pocket Plasticity of the BRD9 Bromodomain.
J.Med.Chem., 58, 2015
|
|
4XY8
 | | Crystal Structure of the bromodomain of BRD9 in complex with a 2-amine-9H-purine ligand | | Descriptor: | 6-(5-bromo-2-methoxyphenyl)-9H-purin-2-amine, BROMIDE ION, Bromodomain-containing protein 9 | | Authors: | Picaud, S, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Filippakopoulos, P, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-02-02 | | Release date: | 2015-03-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 9H-Purine Scaffold Reveals Induced-Fit Pocket Plasticity of the BRD9 Bromodomain.
J.Med.Chem., 58, 2015
|
|
7AJN
 | | Crystal Structure of the first bromodomain of BRD4 in complex with a BzD ligand | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(1-adamantylmethyl)-2-[(7~{R},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),4,10,12-tetraen-9-yl]ethanamide | | Authors: | Picaud, S, Hassel-Hart, S, Tobias, K, Spencer, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Filippakopoulos, P. | | Deposit date: | 2020-09-29 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Crystal Structure of the first bromodomain of BRD4 in complex with a BzD ligand
To Be Published
|
|
