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PDB: 194 results
4UYF
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BU of 4uyf by Molmil
N-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A)
Descriptor: 1,2-ETHANEDIOL, 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid, BROMODOMAIN-CONTAINING PROTEIN 2, ...
Authors:Chung, C, Bamborough, P, Gosmini, R.
Deposit date:2014-08-31
Release date:2014-10-08
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor.
J.Med.Chem., 57, 2014
4UYG
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BU of 4uyg by Molmil
C-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A)
Descriptor: 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid, BROMODOMAIN-CONTAINING PROTEIN 2, SULFATE ION
Authors:Chung, C, Bamborough, P, Gosmini, R.
Deposit date:2014-08-31
Release date:2014-10-08
Last modified:2014-10-22
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor.
J.Med.Chem., 57, 2014
4UYH
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BU of 4uyh by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-((2R,4S)-2-methyl-4-(phenylamino)-6-(4-(piperidin-1-ylmethyl)phenyl)-3,4-dihydroquinolin-1(2H)-yl)ethanone
Descriptor: 1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone, BROMODOMAIN-CONTAINING PROTEIN 2, DIMETHYL SULFOXIDE, ...
Authors:Chung, C, Bamborough, P, Gosmini, R.
Deposit date:2014-08-31
Release date:2014-10-08
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor.
J.Med.Chem., 57, 2014
4UYE
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BU of 4uye by Molmil
BROMODOMAIN OF HUMAN BRPF1 WITH N-1,3-dimethyl-2-oxo-6-(piperidin-1- yl)-2,3-dihydro-1H-1,3-benzodiazol-5-yl-2-methoxybenzamide
Descriptor: 1,2-ETHANEDIOL, N-[1,3-dimethyl-2-oxo-6-(piperidin-1-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methoxybenzamide, PEREGRIN
Authors:Chung, C, Bamborough, P, Demont, E.
Deposit date:2014-08-30
Release date:2014-09-17
Last modified:2014-12-03
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:1,3-Dimethyl Benzimidazolones are Potent, Selective Inhibitors of the Brpf1 Bromodomain.
Acs Med.Chem.Lett., 5, 2014
4UYD
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BU of 4uyd by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1,3-dimethyl-2-oxo-2,3- dihydro-1H-1,3-benzodiazole-5-carboxamide
Descriptor: 1,2-ETHANEDIOL, 1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide, BROMODOMAIN-CONTAINING PROTEIN 4, ...
Authors:Chung, C, Bamborough, P, Demont, E.
Deposit date:2014-08-30
Release date:2014-09-17
Last modified:2014-12-03
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:1,3-Dimethyl Benzimidazolones are Potent, Selective Inhibitors of the Brpf1 Bromodomain.
Acs Med.Chem.Lett., 5, 2014
7AEL
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BU of 7ael by Molmil
alpha 1-antitrypsin (C232S) complexed with GSK716
Descriptor: Alpha-1-antitrypsin, SULFATE ION, ~{N}-[(1~{S},2~{R})-1-(3-fluoranyl-2-methyl-phenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-1,3-dihydroindole-4-carboxamide
Authors:Chung, C.
Deposit date:2020-09-17
Release date:2021-03-10
Last modified:2021-03-17
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Development of a small molecule that corrects misfolding and increases secretion of Z alpha 1 -antitrypsin.
Embo Mol Med, 13, 2021
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:2023-12-27
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
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
4UIX
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BU of 4uix by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 7-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-1-thian-4-yl)-5-methyl-4-oxo-4H,5H-thieno-3,2-c-pyridine-2- carboxamide
Descriptor: 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 4, CALCIUM ION, ...
Authors:Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G.
Deposit date:2015-04-03
Release date:2015-04-22
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
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
Descriptor: 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]quinazolin-8-yl]amino]piperidin-1-yl]ethanone, 1-phenylurea, SULFATE ION, ...
Authors:Chung, C.
Deposit date:2021-11-07
Release date:2022-02-02
Method:X-RAY DIFFRACTION (1.749 Å)
Cite:Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism.
J.Med.Chem., 65, 2022
8PXA
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BU of 8pxa by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (S)-5-(1-((1-(1-isopropylpiperidine-4-carbonyl)piperidin-3-yl)methyl)-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one
Descriptor: 1,3-dimethyl-5-[1-[[(3~{S})-1-(1-propan-2-ylpiperidin-4-yl)carbonylpiperidin-3-yl]methyl]benzimidazol-2-yl]pyridin-2-one, Bromodomain-containing protein 4
Authors:Chung, C.
Deposit date:2023-07-22
Release date:2023-10-18
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Structure-Guided Design of a Domain-Selective Bromodomain and Extra Terminal N-Terminal Bromodomain Chemical Probe.
J.Med.Chem., 66, 2023
4UIV
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BU of 4uiv by Molmil
BROMODOMAIN OF HUMAN BRD9 WITH N-(1,1-dioxo-1-thian-4-yl)-5-methyl-4- oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c-pyridine-2- carboximidamide
Descriptor: 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 9, N-(1,1-dioxo-1-thian-4-yl)-5-methyl-4-oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c-pyridine-2-carboximidamide
Authors:Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G.
Deposit date:2015-04-03
Release date:2015-04-22
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
4UIU
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BU of 4uiu by Molmil
BROMODOMAIN OF HUMAN BRD9 WITH 7-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-1- thian-4-yl)-5-methyl-4-oxo-4H,5H-thieno-3,2-c-pyridine-2-carboxamide
Descriptor: BROMODOMAIN-CONTAINING PROTEIN 9, N-[1,1-bis(oxidanylidene)thian-4-yl]-7-(3,4-dimethoxyphenyl)-5-methyl-4-oxidanylidene-thieno[3,2-c]pyridine-2-carboxamide
Authors:Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G.
Deposit date:2015-04-03
Release date:2015-04-22
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
4UIZ
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BU of 4uiz by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 7-(3,4-dimethoxyphenyl)-2-(4-methanesulfonylpiperazine-1-carbonyl)-5-methyl-4H,5H-thieno-3,2-c- pyridin-4-one
Descriptor: 1,2-ETHANEDIOL, 7-(3,4-dimethoxyphenyl)-5-methyl-2-(4-methylsulfonylpiperazin-1-yl)carbonyl-thieno[3,2-c]pyridin-4-one, BROMODOMAIN-CONTAINING PROTEIN 4
Authors:Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G.
Deposit date:2015-04-03
Release date:2015-04-22
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (1.19 Å)
Cite:The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
4UIT
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BU of 4uit by Molmil
BROMODOMAIN OF HUMAN BRD9 WITH 7-(3,4-dimethoxyphenyl)-2-(4- methanesulfonylpiperazine-1-carbonyl)-5-methyl-4H,5H-thieno-3,2-c- pyridin-4-one
Descriptor: 7-(3,4-dimethoxyphenyl)-5-methyl-2-(4-methylsulfonylpiperazin-1-yl)carbonyl-thieno[3,2-c]pyridin-4-one, BROMODOMAIN-CONTAINING PROTEIN 9
Authors:Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G.
Deposit date:2015-04-03
Release date:2015-04-22
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
4UIY
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BU of 4uiy by Molmil
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH N-(1,1-dioxo-1-thian-4-yl)- 5-methyl-4-oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c- pyridine-2-carboximidamide
Descriptor: 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 4, N-[1,1-bis(oxidanylidene)thian-4-yl]-5-methyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide
Authors:Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G.
Deposit date:2015-04-03
Release date:2015-04-22
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
4UIW
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BU of 4uiw by Molmil
BROMODOMAIN OF HUMAN BRD9 WITH N-(1,1-dioxo-1-thian-4-yl)-5-ethyl-4- oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c-pyridine-2- carboximidamide
Descriptor: 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 9, N'-[1,1-bis(oxidanylidene)thian-4-yl]-5-ethyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide
Authors:Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G.
Deposit date:2015-04-03
Release date:2015-04-22
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition.
J.Med.Chem., 59, 2016
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:2020-06-10
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
6ZHC
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BU of 6zhc by Molmil
PROTAC6 mediated complex of VHL:EloB:EloC and Bcl-xL
Descriptor: 1,2-ETHANEDIOL, 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]-5-[3-[4-[3-[2-[2-[2-[2-[2-[3-[[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid, Bcl-2-like protein 1, ...
Authors:Chung, C.
Deposit date:2020-06-22
Release date:2020-08-05
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Structural Insights into PROTAC-Mediated Degradation of Bcl-xL.
Acs Chem.Biol., 15, 2020
5MGZ
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BU of 5mgz by Molmil
Streptomyces Spheroides NovO (8-demethylnovbiocic acid methyltransferase) with SAH
Descriptor: 8-demethylnovobiocic acid C(8)-methyltransferase, ACETATE ION, GLYCEROL, ...
Authors:Chung, C.-W, Mosley, J, Sadler, J.C.
Deposit date:2016-11-22
Release date:2017-01-18
Last modified:2017-03-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural and Functional Basis of C-Methylation of Coumarin Scaffolds by NovO.
ACS Chem. Biol., 12, 2017
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:2019-09-04
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
6ZB0
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BU of 6zb0 by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-benzyl-N-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
Descriptor: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Bromodomain-containing protein 2, ...
Authors:Chung, C.
Deposit date:2020-06-06
Release date:2020-08-05
Last modified:2020-09-23
Method:X-RAY DIFFRACTION (1.613 Å)
Cite:The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor.
J.Med.Chem., 63, 2020
6ZB1
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BU of 6zb1 by Molmil
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH GSK620
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 2, ~{N}5-cyclopropyl-~{N}3-methyl-2-oxidanylidene-1-(phenylmethyl)pyridine-3,5-dicarboxamide
Authors:Chung, C.
Deposit date:2020-06-06
Release date:2020-08-05
Last modified:2020-09-23
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor.
J.Med.Chem., 63, 2020
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:2019-09-04
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:2019-09-04
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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