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2I40
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BU of 2i40 by Molmil
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
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
Descriptor: 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, ...
Authors:Chung, C.
Deposit date:2019-06-30
Release date:2019-08-21
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.09 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
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
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
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
Descriptor: 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, SULFATE ION, ...
Authors:Chung, C.
Deposit date:2019-06-30
Release date:2019-08-21
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.82 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
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)
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
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)
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
6SWQ
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BU of 6swq by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH iBET-BD2 (GSK046)
Descriptor: 1,2-ETHANEDIOL, 4-acetamido-3-fluoranyl-~{N}-(4-oxidanylcyclohexyl)-5-[(1~{S})-1-phenylethoxy]benzamide, Bromodomain-containing protein 4
Authors:Chung, C.
Deposit date:2019-09-22
Release date:2020-04-01
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.601 Å)
Cite:Selective targeting of BD1 and BD2 of the BET proteins in cancer and immunoinflammation.
Science, 368, 2020
6SWP
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BU of 6swp by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH iBET-BD2 (GSK046)
Descriptor: 1,2-ETHANEDIOL, 4-acetamido-3-fluoranyl-~{N}-(4-oxidanylcyclohexyl)-5-[(1~{S})-1-phenylethoxy]benzamide, Bromodomain-containing protein 2
Authors:Chung, C.
Deposit date:2019-09-22
Release date:2020-04-01
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.604 Å)
Cite:Selective targeting of BD1 and BD2 of the BET proteins in cancer and immunoinflammation.
Science, 368, 2020
6Z7M
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BU of 6z7m by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 (3R,4R)-N-cyclohexyl-4-((3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)amino)piperidine-3-carboxamide
Descriptor: (3R,4R)-N-cyclohexyl-4-((3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)amino)piperidine-3-carboxamide, Bromodomain-containing protein 4
Authors:Chung, C.
Deposit date:2020-05-31
Release date:2020-07-29
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:GSK789: A Selective Inhibitor of the First Bromodomains (BD1) of the Bromo and Extra Terminal Domain (BET) Proteins.
J.Med.Chem., 63, 2020
5MKX
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BU of 5mkx by Molmil
1.68A STRUCTURE PCAF BROMODOMAIN WITH 4-chloro-2-methyl-5-(methylamino)pyridazin-3(2H)-one
Descriptor: 1,4-BUTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-chloranyl-2-methyl-5-(methylamino)pyridazin-3-one, ...
Authors:Chung, C.-W.
Deposit date:2016-12-05
Release date:2017-12-20
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe.
J. Med. Chem., 60, 2017
6YQS
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BU of 6yqs by Molmil
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
6YQR
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BU of 6yqr by Molmil
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
6YQZ
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BU of 6yqz by Molmil
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
5MKY
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BU of 5mky by Molmil
BROMODOMAIN OF HUMAN BRD9 WITH 4-chloro-2-methyl-5-((2-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)amino)pyridazin-3(2H)-one
Descriptor: 4-chloranyl-2-methyl-5-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-5-yl)amino]pyridazin-3-one, Bromodomain-containing protein 9
Authors:Chung, C.-W.
Deposit date:2016-12-05
Release date:2017-12-20
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe.
J. Med. Chem., 60, 2017
6YQW
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BU of 6yqw by Molmil
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
5MKZ
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BU of 5mkz by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 4-chloro-2-methyl-5-(((3-methylthiophen-2-yl)methyl)amino)pyridazin-3(2H)-one
Descriptor: 4-chloranyl-2-methyl-5-[(3-methylthiophen-2-yl)methylamino]pyridazin-3-one, Bromodomain-containing protein 4, GLYCEROL
Authors:Chung, C.-W.
Deposit date:2016-12-05
Release date:2017-12-20
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe.
J. Med. Chem., 60, 2017
5ML0
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BU of 5ml0 by Molmil
Bromodomain of Mouse PCAF with (R)-4-chloro-2-methyl-5-((1-methylpiperidin-3-yl)amino)pyridazin-3(2H)-one
Descriptor: 1,2-ETHANEDIOL, 4-chlorol-2-methyl-5-[[(3~{R})-1-methylpiperidin-3-yl]amino]pyridazin-3-one, Histone acetyltransferase KAT2B
Authors:Chung, C.-W.
Deposit date:2016-12-05
Release date:2017-12-20
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe.
J. Med. Chem., 60, 2017
5MLJ
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BU of 5mlj by Molmil
Bromodomain of Human GCN5 with 4-bromo-2-methyl-5-(((3R,5R)-1-methyl-5-phenylpiperidin-3-yl)amino)pyridazin-3(2H)-one
Descriptor: 1,2-ETHANEDIOL, 4-bromo-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyridazin-3-one, Histone acetyltransferase KAT2A
Authors:Chung, C.-W.
Deposit date:2016-12-06
Release date:2017-12-20
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe.
J. Med. Chem., 60, 2017
6Z7G
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BU of 6z7g by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH N-(2-(1H-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide
Descriptor: Bromodomain-containing protein 4, N-(2-(1H-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide
Authors:Chung, C.
Deposit date:2020-05-30
Release date:2020-07-29
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Design and Synthesis of a Highly Selective andIn Vivo-Capable Inhibitor of the Second Bromodomain of the Bromodomain and Extra Terminal Domain Family of Proteins.
J.Med.Chem., 63, 2020
5MLI
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BU of 5mli by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 4-chloro-2-methyl-5-(methylamino)pyridazin-3(2H)-one
Descriptor: 4-chloranyl-2-methyl-5-(methylamino)pyridazin-3-one, Bromodomain-containing protein 4
Authors:Chung, C.-W.
Deposit date:2016-12-06
Release date:2017-12-20
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Discovery of a Potent, Cell Penetrant, and Selective p300/CBP-Associated Factor (PCAF)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe.
J. Med. Chem., 60, 2017
6YB4
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BU of 6yb4 by Molmil
Crystal structure of human ATAD2 bromodomain in complex with N-(4-bromo-3-(3-methylpyrrolidin-1-yl)sulfonyl)phenyl)-2-(-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
Descriptor: 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, SULFATE ION, ...
Authors:Chung, C.
Deposit date:2020-03-15
Release date:2020-05-06
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Optimization of Potent ATAD2 and CECR2 Bromodomain Inhibitors with an Atypical Binding Mode.
J.Med.Chem., 63, 2020
7QDL
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BU of 7qdl by Molmil
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
3IPH
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BU of 3iph by Molmil
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
3MPT
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BU of 3mpt by Molmil
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
4USD
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BU of 4usd by Molmil
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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