2I40
| Cdk2/Cyclin A complexed with a thiophene carboxamide inhibitor | Descriptor: | 5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-CHLOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE, Cell division protein kinase 2, Cyclin-A2 | Authors: | Shewchuk, L.M. | Deposit date: | 2006-08-21 | Release date: | 2006-10-10 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | 5-(1H-Benzimidazol-1-yl)-3-alkoxy-2-thiophenecarbonitriles as potent, selective, inhibitors of IKK-epsilon kinase Bioorg.Med.Chem.Lett., 16, 2006
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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
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8PXN
| N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (1R,1'R)-7,7'-(ethane-1,2-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one) | Descriptor: | (1R)-7-[2-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-yl]oxy]ethoxy]-1,3-dimethyl-1H-3-benzazepin-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | Authors: | Chung, C. | Deposit date: | 2023-07-23 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.952 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
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6S57
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6S55
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6S56
| Crystal structure of human ATAD2 bromodomain in complex with N-(4-chloro-3-(N,N-dimethylsulfamoyl)phenyl)-2-(2,5-dioxo-3',4'-dihydro-2'H-spiro[imidazolidine-4,1'-naphthalen]-1-yl)acetamide | Descriptor: | 1,2-ETHANEDIOL, 2-[(4~{R})-2',5'-bis(oxidanylidene)spiro[2,3-dihydro-1~{H}-naphthalene-4,4'-imidazolidine]-1'-yl]-~{N}-[4-chloranyl-3-(dimethylsulfamoyl)phenyl]ethanamide, ATPase family AAA domain-containing protein 2, ... | Authors: | Chung, C. | Deposit date: | 2019-06-30 | Release date: | 2019-08-21 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | A Qualified Success: Discovery of a New Series of ATAD2 Bromodomain Inhibitors with a Novel Binding Mode Using High-Throughput Screening and Hit Qualification. J.Med.Chem., 62, 2019
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6DML
| A multiconformer ligand model of 3,5 dimethylisoxaxole bound to the bromodomain of human BRD4 | Descriptor: | 1,2-ETHANEDIOL, 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid, Bromodomain-containing protein 4 | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
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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: | 2024-05-01 | 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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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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4RVR
| Crystal Structure of the bromodomain of human BAZ2B in complex WITH GSK2801 | Descriptor: | 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2B | Authors: | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2014-11-27 | Release date: | 2014-12-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B. J.Med.Chem., 59, 2016
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3IPH
| Crystal structure of p38 in complex with a biphenylamide inhibitor | Descriptor: | 6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide, GLYCEROL, Mitogen-activated protein kinase 14, ... | Authors: | Somers, D.O. | Deposit date: | 2009-08-17 | Release date: | 2009-11-24 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | p38alpha mitogen-activated protein kinase inhibitors: optimization of a series of biphenylamides to give a molecule suitable for clinical progression. J.Med.Chem., 52, 2009
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4USD
| Human STK10 (LOK) with SB-633825 | Descriptor: | 4-{5-(6-methoxynaphthalen-2-yl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl}pyridine, SERINE/THREONINE-PROTEIN KINASE 10 | Authors: | Elkins, J.M, Salah, E, Szklarz, M, von Delft, F, Canning, P, Raynor, J, Bountra, C, Edwards, A.M, Knapp, S. | Deposit date: | 2014-07-07 | Release date: | 2015-07-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Comprehensive Characterization of the Published Kinase Inhibitor Set. Nat.Biotechnol., 34, 2016
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3MPT
| Crystal structure of P38 kinase in complex with a pyrrole-2-carboxamide inhibitor | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 14, N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-pyrrole-2-carboxamide | Authors: | Somers, D.O. | Deposit date: | 2010-04-27 | Release date: | 2010-07-07 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | The discovery and initial optimisation of pyrrole-2-carboxamides as inhibitors of p38alpha MAP kinase. Bioorg.Med.Chem.Lett., 20, 2010
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4IR4
| Crystal Structure of the bromodomain of human BAZ2B in complex with 1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]ethanone (GSK2834113A) | Descriptor: | 1,2-ETHANEDIOL, 1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2B | Authors: | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-01-14 | Release date: | 2013-01-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B. J.Med.Chem., 59, 2016
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4IR5
| Crystal Structure of the bromodomain of human BAZ2B in complex with 1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone (GSK2847449A) | Descriptor: | 1,2-ETHANEDIOL, 1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2B | Authors: | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-01-14 | Release date: | 2013-01-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B. J.Med.Chem., 59, 2016
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4IR3
| Crystal Structure of the bromodomain of human BAZ2B in complex with 1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone (GSK2833282A) | Descriptor: | 1,2-ETHANEDIOL, 1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2B, ... | Authors: | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-01-14 | Release date: | 2013-01-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B. J.Med.Chem., 59, 2016
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4IR6
| Crystal Structure of the bromodomain of human BAZ2B in complex with 1-{1-[2-(METHYLSULFONYL)PHENYL]-7-PHENOXYINDOLIZIN-3-YL}ETHANONE (GSK2838097A) | Descriptor: | 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2B | Authors: | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2013-01-14 | Release date: | 2013-01-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B. J.Med.Chem., 59, 2016
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1RTL
| CRYSTAL STRUCTURE OF HCV NS3 PROTEASE DOMAIN: NS4A PEPTIDE COMPLEX WITH COVALENTLY BOUND PYRROLIDINE-5,5-TRANSLACTAM INHIBITOR | Descriptor: | N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO}-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDINYL]CYCLOPROPANECARBOXAMIDE, NS3 protease/helicase, NS4A COFACTOR, ... | Authors: | Skarzynski, T, Somers, D.O.N. | Deposit date: | 2003-12-10 | Release date: | 2004-12-14 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Pyrrolidine-5,5-trans-lactams. 4. Incorporation of a P3/P4 urea leads to potent intracellular inhibitors of hepatitis C virus NS3/4A protease Org.Lett., 5, 2003
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7Q7W
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7Q7I
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7Q7L
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7Q7K
| JAK2 in complex with 4-(2-amino-8-methoxyquinazolin-6-yl)phenol | Descriptor: | 4-(2-azanyl-8-methoxy-quinazolin-6-yl)phenol, Tyrosine-protein kinase JAK2 | Authors: | Rowland, P. | Deposit date: | 2021-11-09 | Release date: | 2022-02-02 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism. J.Med.Chem., 65, 2022
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7Q6H
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4USE
| Human STK10 (LOK) with SB-633825 | Descriptor: | 4-{5-(6-methoxynaphthalen-2-yl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl}pyridine, SERINE/THREONINE-PROTEIN KINASE 10 | Authors: | Elkins, J.M, Salah, E, Szklarz, M, von Delft, F, Canning, P, Raynor, J, Bountra, C, Edwards, A.M, Knapp, S. | Deposit date: | 2014-07-07 | Release date: | 2015-07-22 | Last modified: | 2018-01-24 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Comprehensive Characterization of the Published Kinase Inhibitor Set. Nat.Biotechnol., 34, 2016
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4USF
| Human SLK with SB-440719 | Descriptor: | 4-[4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]pyridine, STE20-LIKE SERINE/THREONINE-PROTEIN KINASE | Authors: | Elkins, J.M, Salah, E, Szklarz, M, von Delft, F, Bountra, C, Edwards, A.M, Knapp, S. | Deposit date: | 2014-07-07 | Release date: | 2015-07-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Comprehensive Characterization of the Published Kinase Inhibitor Set. Nat.Biotechnol., 34, 2016
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