1QGF
 
 | | PORCINE PANCREATIC ELASTASE COMPLEXED WITH (3R, 4S)N-PARA-TOLUENESULPHONYL-3-ETHYL-4-(CARBOXYLIC ACID)PYRROLIDIN-2-ONE | | Descriptor: | (2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID, CALCIUM ION, ELASTASE, ... | | Authors: | Wilmouth, R.C, Kassamally, S, Westwood, N.J, Sheppard, R.J, Claridge, T.D.W, Wright, P.A, Pritchard, G.J, Schofield, C.J. | | Deposit date: | 1999-04-27 | | Release date: | 1999-12-29 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Mechanistic insights into the inhibition of serine proteases by monocyclic lactams.
Biochemistry, 38, 1999
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4UYE
 | | 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
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4UYD
 | | 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
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8QHE
 | | Crystal structure IR-09 | | Descriptor: | 6-phosphogluconate dehydrogenase NADP-binding domain-containing protein, MAGNESIUM ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Levy, C.W. | | Deposit date: | 2023-09-07 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Biocatalysis in Drug Design: Engineered Reductive Aminases (RedAms) Are Used to Access Chiral Building Blocks with Multiple Stereocenters.
J.Am.Chem.Soc., 145, 2023
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6YB4
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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: | 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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6HDO
 | | Crystal structure of human ATAD2 bromodomain in complex with 8-(((1R,2R,3R,5S)-2-(2-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)quinolin-2(1H)-one | | Descriptor: | 1,2-ETHANEDIOL, 8-[[(1~{S},2~{R},3~{R},5~{R})-2-[2-[1,1-bis(oxidanylidene)thian-4-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1~{H}-quinolin-2-one, ATPase family AAA domain-containing protein 2, ... | | Authors: | Chung, C. | | Deposit date: | 2018-08-18 | | Release date: | 2018-09-26 | | Last modified: | 2018-10-10 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Aiming to Miss a Moving Target: Bromo and Extra Terminal Domain (BET) Selectivity in Constrained ATAD2 Inhibitors.
J. Med. Chem., 61, 2018
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6HDN
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6HDQ
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH : 8-(((1R,2R,3R,5S)-2-(2-(4,4-difluorocyclohexyl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one | | Descriptor: | 1,2-ETHANEDIOL, 8-(((1R,2R,3R,5S)-2-(2-(4,4-difluorocyclohexyl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one, Bromodomain-containing protein 4 | | Authors: | Chung, C. | | Deposit date: | 2018-08-18 | | Release date: | 2018-09-26 | | Last modified: | 2018-10-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Aiming to Miss a Moving Target: Bromo and Extra Terminal Domain (BET) Selectivity in Constrained ATAD2 Inhibitors.
J. Med. Chem., 61, 2018
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5G4S
 | | BROMODOMAIN OF HUMAN BRPF1 WITH N-1,3-dimethyl-6-2R-2- methylpiperazin-1-yl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl-N- ethyl-2-methoxybenzamide | | Descriptor: | 1,2-ETHANEDIOL, N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxidanylidene-benzimidazol-5-yl]-N-ethyl-2-methoxy-benzamide, PEREGRIN | | Authors: | Chung, C. | | Deposit date: | 2016-05-16 | | Release date: | 2016-07-06 | | Last modified: | 2018-05-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Gsk6853, a Chemical Probe for Inhibition of the Brpf1 Bromodomain.
Acs Med.Chem.Lett., 7, 2016
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5G4R
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5LJ1
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one | | Descriptor: | 1,2-ETHANEDIOL, 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one, Bromodomain-containing protein 4 | | Authors: | Chung, C, Bamborough, P, Demont, E. | | Deposit date: | 2016-07-17 | | Release date: | 2016-08-31 | | Last modified: | 2016-09-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Chemical Probe for the ATAD2 Bromodomain.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5LJ2
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(5-aminopyridin-3-yl)-8-(((3R,4R)-3-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-3-methyl-1,7-naphthyridin-2(1H)-one | | Descriptor: | 1,2-ETHANEDIOL, 5-(5-aminopyridin-3-yl)-8-(((3R,4R)-3-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-3-methyl-1,7-naphthyridin-2(1H)-one, Bromodomain-containing protein 4 | | Authors: | Chung, C, Bamborough, P, Demont, E. | | Deposit date: | 2016-07-17 | | Release date: | 2016-08-31 | | Last modified: | 2016-09-14 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | A Chemical Probe for the ATAD2 Bromodomain.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5LJ0
 | | Crystal structure of human ATAD2 bromodomain in complex with 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one | | Descriptor: | 1,2-ETHANEDIOL, 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one, ATPase family AAA domain-containing protein 2, ... | | Authors: | Chung, C. | | Deposit date: | 2016-07-17 | | Release date: | 2016-08-31 | | Last modified: | 2016-09-14 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | A Chemical Probe for the ATAD2 Bromodomain.
Angew.Chem.Int.Ed.Engl., 55, 2016
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2XUE
 | | CRYSTAL STRUCTURE OF JMJD3 | | Descriptor: | 2-OXOGLUTARIC ACID, FE (III) ION, LYSINE-SPECIFIC DEMETHYLASE 6B, ... | | Authors: | Chung, C, Rowland, P, Mosley, J, Thomas, P.J. | | Deposit date: | 2010-10-19 | | Release date: | 2011-12-28 | | Last modified: | 2012-08-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Selective Jumonji H3K27 Demethylase Inhibitor Modulates the Proinflammatory Macrophage Response
Nature, 488, 2012
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5A83
 | | Crystal structure of human ATAD2 bromodomain in complex with 4-((3R, 4R)-4-3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydroquinolin-8- yl-aminopiperidin-3-yloxymethyl)-1-thiane-1,1-dione | | Descriptor: | 1,2-ETHANEDIOL, 8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one, ATPASE FAMILY AAA DOMAIN-CONTAINING PROTEIN 2, ... | | Authors: | Chung, C, Bamborough, P, Demont, E. | | Deposit date: | 2015-07-11 | | Release date: | 2015-08-12 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structure-Based Optimization of Naphthyridones Into Potent Atad2 Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
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5A5O
 | | Crystal structure of human ATAD2 bromodomain in complex with 3-methyl- 1,2-dihydroquinolin-2-one | | Descriptor: | 1,2-ETHANEDIOL, 3-METHYL-1,2-DIHYDROQUINOLIN-2-ONE, ATPASE FAMILY AAA DOMAIN-CONTAINING PROTEIN 2, ... | | Authors: | Chung, C, Bamborough, P, Demont, E. | | Deposit date: | 2015-06-20 | | Release date: | 2015-07-22 | | Last modified: | 2015-08-05 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Fragment-Based Discovery of Low-Micromolar Atad2 Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
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5A82
 | | Crystal structure of human ATAD2 bromodomain in complex with 4-(3R,4R) -4-(3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)aminopiperidin-3- yloxymethyl)-1-thiane-1,1-dione | | Descriptor: | 1,2-ETHANEDIOL, 8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1H-1,7-naphthyridin-2-one, ATPASE FAMILY AAA DOMAIN-CONTAINING PROTEIN 2, ... | | Authors: | Chung, C, Bamborough, P, Demont, E. | | Deposit date: | 2015-07-11 | | Release date: | 2015-08-12 | | Last modified: | 2015-08-26 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structure-Based Optimization of Naphthyridones Into Potent Atad2 Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
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5A5Q
 | | Crystal structure of human ATAD2 bromodomain in complex with 3-methyl- 8-piperidin-4-ylamino-1,2-dihydro-1,7-naphthyridin-2-one hydrochloride | | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-8-[(piperidin-4-yl)amino]-1,2-dihydro-1,7-naphthyridin-2-one, ATPASE FAMILY AAA DOMAIN-CONTAINING PROTEIN 2, ... | | Authors: | Chung, C, Bamborough, P, Demont, E. | | Deposit date: | 2015-06-20 | | Release date: | 2015-07-22 | | Last modified: | 2015-08-05 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Fragment-Based Discovery of Low-Micromolar Atad2 Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
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5A5N
 | | Crystal structure of human ATAD2 bromodomain in complex with (2S)-2,6- diacetamido-N-methylhexanamide | | Descriptor: | (2S)-2,6-diacetamido-N-methyl-hexanamide, 1,2-ETHANEDIOL, ATPASE FAMILY AAA DOMAIN-CONTAINING PROTEIN 2, ... | | Authors: | Chung, C, Bamborough, P, Demont, E. | | Deposit date: | 2015-06-20 | | Release date: | 2015-07-22 | | Last modified: | 2015-08-05 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fragment-Based Discovery of Low-Micromolar Atad2 Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
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5A5P
 | | Crystal structure of human ATAD2 bromodomain in complex with 8-2-(dimethylamino)ethylamino-3-methyl-1,2-dihydroquinolin-2-one | | Descriptor: | 1,2-ETHANEDIOL, 8-{[2-(dimethylamino)ethyl]amino}-3-methyl-1,2-dihydroquinolin-2-one, ATPASE FAMILY AAA DOMAIN-CONTAINING PROTEIN 2, ... | | Authors: | Chung, C, Bamborough, P, Demont, E. | | Deposit date: | 2015-06-20 | | Release date: | 2015-07-22 | | Last modified: | 2015-08-05 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Fragment-Based Discovery of Low-Micromolar Atad2 Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
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5A81
 | | Crystal structure of human ATAD2 bromodomain in complex with 8-(3R,4R) -3-(cyclohexylmethoxy)piperidin-4-yl-amino-3-methyl-1,2-dihydro-1,7- naphthyridin-2-one | | Descriptor: | (3R,4R)-3-(cyclohexylmethoxy)piperidin-4-yl]amino}-3-methyl-1,2-dihydro-1,7-naphthyridin-2-one, 1,2-ETHANEDIOL, ATPASE FAMILY AAA DOMAIN-CONTAINING PROTEIN 2, ... | | Authors: | Chung, C, Bamborough, P, Demont, E. | | Deposit date: | 2015-07-11 | | Release date: | 2015-08-12 | | Last modified: | 2015-08-26 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Structure-Based Optimization of Naphthyridones Into Potent Atad2 Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
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5A5S
 | | NN-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-5-methoxypyridin-3-yl-3- methyl-8-piperidin-4-ylamino-1,2-dihydro-1,7-naphthyridin-2-one | | Descriptor: | 1,2-ETHANEDIOL, 5-(5-methoxypyridin-3-yl)-3-methyl-8-[(piperidin-4-yl)amino]-1,2-dihydro-1,7-naphthyridin-2-one, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Chung, C, Bamborough, P, Demont, E. | | Deposit date: | 2015-06-20 | | Release date: | 2015-07-22 | | Last modified: | 2015-08-05 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Fragment-Based Discovery of Low-Micromolar Atad2 Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
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