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2I40
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BU of 2i40 by Molmil
Cdk2/Cyclin A complexed with a thiophene carboxamide inhibitor
分子名称: 5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-CHLOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE, Cell division protein kinase 2, Cyclin-A2
著者Shewchuk, L.M.
登録日2006-08-21
公開日2006-10-10
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献5-(1H-Benzimidazol-1-yl)-3-alkoxy-2-thiophenecarbonitriles as potent, selective, inhibitors of IKK-epsilon kinase
Bioorg.Med.Chem.Lett., 16, 2006
8PXM
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BU of 8pxm by Molmil
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)
分子名称: (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
著者Chung, C.W.
登録日2023-07-23
公開日2023-10-04
実験手法X-RAY DIFFRACTION (2.378 Å)
主引用文献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
8PXN
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BU of 8pxn by Molmil
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)
分子名称: (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
著者Chung, C.
登録日2023-07-23
公開日2023-11-08
実験手法X-RAY DIFFRACTION (1.952 Å)
主引用文献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
6S57
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BU of 6s57 by Molmil
Crystal structure of human ATAD2 bromodomain in complex withN-(3-(azepan-1-ylsulfonyl)-4-methylphenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide
分子名称: 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, SULFATE ION, ...
著者Chung, C.
登録日2019-06-30
公開日2019-08-21
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献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
6S55
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BU of 6s55 by Molmil
Crystal structure of human ATAD2 bromodomain in complex with N-(4-bromo-3-((3-methylpiperidin-1-yl)sulfonyl)phenyl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide
分子名称: 1,2-ETHANEDIOL, 2-[2,5-bis(oxidanylidene)imidazolidin-1-yl]-~{N}-[4-bromanyl-3-[(3~{S})-3-methylpiperidin-1-yl]sulfonyl-phenyl]ethanamide, ATPase family AAA domain-containing protein 2, ...
著者Chung, C.
登録日2019-06-30
公開日2019-08-21
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献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
6S56
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BU of 6s56 by Molmil
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
分子名称: 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, ...
著者Chung, C.
登録日2019-06-30
公開日2019-08-21
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献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
6DML
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BU of 6dml by Molmil
A multiconformer ligand model of 3,5 dimethylisoxaxole bound to the bromodomain of human BRD4
分子名称: 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
著者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.
登録日2018-06-05
公開日2018-12-19
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
7A9U
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BU of 7a9u by Molmil
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
分子名称: 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
著者Chung, C.
登録日2020-09-02
公開日2020-10-21
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.444 Å)
主引用文献A Photoaffinity-Based Fragment-Screening Platform for Efficient Identification of Protein Ligands.
Angew.Chem.Int.Ed.Engl., 59, 2020
7P4S
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BU of 7p4s by Molmil
BROMODOMAIN OF HUMAN TAF1 (2) WITH naphthyridinone compound
分子名称: 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
著者Chung, C.
登録日2021-07-13
公開日2021-10-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献Optimization of Naphthyridones into Selective TATA-Binding Protein Associated Factor 1 (TAF1) Bromodomain Inhibitors.
Acs Med.Chem.Lett., 12, 2021
4RVR
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BU of 4rvr by Molmil
Crystal Structure of the bromodomain of human BAZ2B in complex WITH GSK2801
分子名称: 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2B
著者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)
登録日2014-11-27
公開日2014-12-10
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
3IPH
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BU of 3iph by Molmil
Crystal structure of p38 in complex with a biphenylamide inhibitor
分子名称: 6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide, GLYCEROL, Mitogen-activated protein kinase 14, ...
著者Somers, D.O.
登録日2009-08-17
公開日2009-11-24
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献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
4USD
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BU of 4usd by Molmil
Human STK10 (LOK) with SB-633825
分子名称: 4-{5-(6-methoxynaphthalen-2-yl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl}pyridine, SERINE/THREONINE-PROTEIN KINASE 10
著者Elkins, J.M, Salah, E, Szklarz, M, von Delft, F, Canning, P, Raynor, J, Bountra, C, Edwards, A.M, Knapp, S.
登録日2014-07-07
公開日2015-07-22
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (3.05 Å)
主引用文献Comprehensive Characterization of the Published Kinase Inhibitor Set.
Nat.Biotechnol., 34, 2016
3MPT
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BU of 3mpt by Molmil
Crystal structure of P38 kinase in complex with a pyrrole-2-carboxamide inhibitor
分子名称: GLYCEROL, Mitogen-activated protein kinase 14, N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-pyrrole-2-carboxamide
著者Somers, D.O.
登録日2010-04-27
公開日2010-07-07
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献The discovery and initial optimisation of pyrrole-2-carboxamides as inhibitors of p38alpha MAP kinase.
Bioorg.Med.Chem.Lett., 20, 2010
4IR4
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BU of 4ir4 by Molmil
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)
分子名称: 1,2-ETHANEDIOL, 1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2B
著者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)
登録日2013-01-14
公開日2013-01-23
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
4IR5
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BU of 4ir5 by Molmil
Crystal Structure of the bromodomain of human BAZ2B in complex with 1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone (GSK2847449A)
分子名称: 1,2-ETHANEDIOL, 1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2B
著者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)
登録日2013-01-14
公開日2013-01-23
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
4IR3
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BU of 4ir3 by Molmil
Crystal Structure of the bromodomain of human BAZ2B in complex with 1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone (GSK2833282A)
分子名称: 1,2-ETHANEDIOL, 1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2B, ...
著者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)
登録日2013-01-14
公開日2013-01-23
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
4IR6
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BU of 4ir6 by Molmil
Crystal Structure of the bromodomain of human BAZ2B in complex with 1-{1-[2-(METHYLSULFONYL)PHENYL]-7-PHENOXYINDOLIZIN-3-YL}ETHANONE (GSK2838097A)
分子名称: 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2B
著者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)
登録日2013-01-14
公開日2013-01-23
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
1RTL
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BU of 1rtl by Molmil
CRYSTAL STRUCTURE OF HCV NS3 PROTEASE DOMAIN: NS4A PEPTIDE COMPLEX WITH COVALENTLY BOUND PYRROLIDINE-5,5-TRANSLACTAM INHIBITOR
分子名称: N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO}-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDINYL]CYCLOPROPANECARBOXAMIDE, NS3 protease/helicase, NS4A COFACTOR, ...
著者Skarzynski, T, Somers, D.O.N.
登録日2003-12-10
公開日2004-12-14
最終更新日2021-10-27
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献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
7Q7W
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BU of 7q7w by Molmil
JAK2 in complex with 4-(2-{[5-(dimethylamino)pentyl]amino}-8-{[(2S)-1-hydroxypropan-2-yl]amino}quinazolin-6-yl)-5-ethyl-2-fluorophenol
分子名称: 4-[2-[5-(dimethylamino)pentylamino]-8-[[(2~{S})-1-oxidanylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoranyl-phenol, Tyrosine-protein kinase JAK2
著者Rowland, P.
登録日2021-11-09
公開日2022-02-02
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism.
J.Med.Chem., 65, 2022
7Q7I
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BU of 7q7i by Molmil
JAK2 in complex with 4-{8-methoxy-2-[(1-methyl-1H-pyrazol-4-yl)amino]quinazolin-6-yl}phenol
分子名称: 4-[8-methoxy-2-[(1-methylpyrazol-4-yl)amino]quinazolin-6-yl]phenol, Tyrosine-protein kinase JAK2
著者Rowland, P.
登録日2021-11-09
公開日2022-02-02
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism.
J.Med.Chem., 65, 2022
7Q7L
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BU of 7q7l by Molmil
JAK2 in complex with 4-(2-amino-8-{[(2S)-1-hydroxypropan-2-yl]amino}quinazolin-6-yl)-5-ethyl-2-fluorophenol
分子名称: 4-[2-azanyl-8-[[(2~{S})-1-oxidanylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoranyl-phenol, GLYCEROL, Tyrosine-protein kinase JAK2
著者Rowland, P.
登録日2021-11-09
公開日2022-02-02
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism.
J.Med.Chem., 65, 2022
7Q7K
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BU of 7q7k by Molmil
JAK2 in complex with 4-(2-amino-8-methoxyquinazolin-6-yl)phenol
分子名称: 4-(2-azanyl-8-methoxy-quinazolin-6-yl)phenol, Tyrosine-protein kinase JAK2
著者Rowland, P.
登録日2021-11-09
公開日2022-02-02
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism.
J.Med.Chem., 65, 2022
7Q6H
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BU of 7q6h by Molmil
HUMAN JAK3 KINASE DOMAIN WITH 1-(4-((2-((1-methyl-1H-pyrazol-4-yl)amino)quinazolin-8-yl)amino)piperidin-1-yl)ethan-1-one
分子名称: 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]quinazolin-8-yl]amino]piperidin-1-yl]ethanone, 1-phenylurea, SULFATE ION, ...
著者Chung, C.
登録日2021-11-07
公開日2022-02-02
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.749 Å)
主引用文献Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism.
J.Med.Chem., 65, 2022
4USE
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BU of 4use by Molmil
Human STK10 (LOK) with SB-633825
分子名称: 4-{5-(6-methoxynaphthalen-2-yl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl}pyridine, SERINE/THREONINE-PROTEIN KINASE 10
著者Elkins, J.M, Salah, E, Szklarz, M, von Delft, F, Canning, P, Raynor, J, Bountra, C, Edwards, A.M, Knapp, S.
登録日2014-07-07
公開日2015-07-22
最終更新日2018-01-24
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Comprehensive Characterization of the Published Kinase Inhibitor Set.
Nat.Biotechnol., 34, 2016
4USF
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Human SLK with SB-440719
分子名称: 4-[4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]pyridine, STE20-LIKE SERINE/THREONINE-PROTEIN KINASE
著者Elkins, J.M, Salah, E, Szklarz, M, von Delft, F, Bountra, C, Edwards, A.M, Knapp, S.
登録日2014-07-07
公開日2015-07-22
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Comprehensive Characterization of the Published Kinase Inhibitor Set.
Nat.Biotechnol., 34, 2016

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