4C67
 
 | | Discovery of Epigenetic Regulator I-BET762: Lead Optimization to Afford a Clinical Candidate Inhibitor of the BET Bromodomains | | Descriptor: | 1,2-ETHANEDIOL, 13-methyl-7-phenyl-3-thia-1,8,11,12-tetraazatricyclo trideca-2(6),4,7,10,12-pentaene, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Chung, C, Mirguet, O. | | Deposit date: | 2013-09-17 | | Release date: | 2013-10-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of Epigenetic Regulator I-Bet762: Lead Optimization to Afford a Clinical Candidate Inhibitor of the Bet Bromodomains.
J.Med.Chem., 56, 2013
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4C66
 | | Discovery of Epigenetic Regulator I-BET762: Lead Optimization to Afford a Clinical Candidate Inhibitor of the BET Bromodomains | | Descriptor: | 4-(2-chlorophenyl)-2-ethyl-9-methyl-6,8-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Chung, C, Mirguet, O. | | Deposit date: | 2013-09-17 | | Release date: | 2013-10-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Discovery of Epigenetic Regulator I-Bet762: Lead Optimization to Afford a Clinical Candidate Inhibitor of the Bet Bromodomains.
J.Med.Chem., 56, 2013
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4BW1
 | | The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand | | Descriptor: | 1,2-ETHANEDIOL, 4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Chung, C, Mirguet, O, Lamotte, Y, Bamborough, P, Delannee, D, Bouillot, A, Gellibert, F, Krysa, G, Lewis, A, Witherington, J, Huet, P, Dudit, Y, Trottet, L, Nicodeme, E. | | Deposit date: | 2013-06-29 | | Release date: | 2013-09-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Naphthyridines as Novel Bet Family Bromodomain Inhibitors.
Chemmedchem, 9, 2014
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4BW3
 | | The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand | | 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: | Chung, C, Mirguet, O, Lamotte, Y, Bamborough, P, Delannee, D, Bouillot, A, Gellibert, F, Krysa, G, Lewis, A, Witherington, J, Huet, P, Dudit, Y, Trottet, L, Nicodeme, E. | | Deposit date: | 2013-06-29 | | Release date: | 2013-09-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Naphthyridines as Novel Bet Family Bromodomain Inhibitors.
Chemmedchem, 9, 2014
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4BW4
 | | The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand | | Descriptor: | 7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-1-(2-(trifluoromethoxy)phenyl)-1h-imidazo[4,5-c][1,5]naphthyridin-2(3h)-one, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Chung, C, Mirguet, O, Lamotte, Y, Bamborough, P, Delannee, D, Bouillot, A, Gellibert, F, Krysa, G, Lewis, A, Witherington, J, Huet, P, Dudit, Y, Trottet, L, Nicodeme, E. | | Deposit date: | 2013-06-29 | | Release date: | 2013-09-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Naphthyridines as Novel Bet Family Bromodomain Inhibitors.
Chemmedchem, 9, 2014
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4BW2
 | | The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand | | Descriptor: | 1,2-ETHANEDIOL, 4-((2-(TERT-BUTYL)PHENYL)AMINO)-7-(3,5-dimethylisoxazol-4-yl)-1,8-naphthyridine-3-carboxylic acid, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Chung, C, Mirguet, O, Lamotte, Y, Bamborough, P, Delannee, D, Bouillot, A, Gellibert, F, Krysa, G, Lewis, A, Witherington, J, Huet, P, Dudit, Y, Trottet, L, Nicodeme, E. | | Deposit date: | 2013-06-29 | | Release date: | 2013-09-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Naphthyridines as Novel Bet Family Bromodomain Inhibitors.
Chemmedchem, 9, 2014
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5FN0
 | | Crystal structure of Pseudomonas fluorescens kynurenine-3- monooxygenase (KMO) in complex with GSK180 | | Descriptor: | 3-(5,6-DICHLORO-2-OXOBENZO[D]OXAZOL-3(2H)-YL)PROPANOIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, KYNURENINE 3-MONOOXYGENASE | | Authors: | Mole, D.J, Webster, S.P, Uings, I, Zheng, X, Binnie, M, Wilson, K, Hutchinson, J.P, Mirguet, O, Walker, A, Beaufils, B, Ancellin, N, Trottet, L, Beneton, V, Mowat, C.G, Wilkinson, M, Rowland, P, Haslam, C, McBride, A, Homer, N.Z.M, Baily, J.E, Sharp, M.G.F, Garden, O.J, Hughes, J, Howie, S.E.M, Holmes, D, Liddle, J, Iredale, J.P. | | Deposit date: | 2015-11-10 | | Release date: | 2016-01-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | Kynurenine-3-Monooxygenase Inhibition Prevents Multiple Organ Failure in Rodent Models of Acute Pancreatitis.
Nat.Med. (N.Y.), 22, 2016
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4ALG
 | | N-Terminal Bromodomain of Human BRD2 With IBET-151 | | Descriptor: | 7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-8-METHOXY-1-[(1R)-1-(PYRIDIN-2-YL)ETHYL]-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-2-ONE, ACETATE ION, BROMODOMAIN-CONTAINING PROTEIN 2, ... | | Authors: | Chung, C, Lamotte, Y, Donche, F, Bouillot, A, Mirguet, O. | | Deposit date: | 2012-03-03 | | Release date: | 2012-07-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Identification of a Novel Series of Bet Family Bromodomain Inhibitors: Binding Mode and Profile of I-Bet151 (Gsk1210151A).
Bioorg.Med.Chem.Lett., 22, 2012
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3ZYU
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with I-BET151(GSK1210151A) | | Descriptor: | 1,2-ETHANEDIOL, 7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-8-METHOXY-1-[(1R)-1-(PYRIDIN-2-YL)ETHYL]-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-2-ONE, BROMODOMAIN-CONTAINING PROTEIN 4 | | Authors: | Chung, C.W, Mirguet, O. | | Deposit date: | 2011-08-25 | | Release date: | 2011-11-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Inhibition of Bet Recruitment to Chromatin as an Effective Treatment for Mll-Fusion Leukaemia.
Nature, 478, 2011
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4AKN
 | | N-Terminal Bromodomain of Human BRD2 With tbutyl-phenyl-amino- dimethyl-oxazolyl-quinoline-carboxylic acid | | Descriptor: | 1,2-ETHANEDIOL, 4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid, BROMODOMAIN-CONTAINING PROTEIN 2, ... | | Authors: | Chung, C, Lamotte, Y, Donche, F, Bouillot, A, Mirguet, O. | | Deposit date: | 2012-02-26 | | Release date: | 2012-07-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Identification of a Novel Series of Bet Family Bromodomain Inhibitors: Binding Mode and Profile of I-Bet151 (Gsk1210151A).
Bioorg.Med.Chem.Lett., 22, 2012
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2YDW
 | | Crystal Structure of the First Bromodomain of Human Brd2 with the inhibitor GW841819X | | Descriptor: | BENZYL [(4R)-1-METHYL-6-PHENYL-4H-[1,2,4]TRIAZOLO[4,3-A][1,4]BENZODIAZEPIN-4-YL]CARBAMATE, BROMODOMAIN-CONTAINING PROTEIN 2, SULFATE ION | | Authors: | Chung, C, Delves, C, Woodward, R, Mirguet, O, Nicodeme, E. | | Deposit date: | 2011-03-24 | | Release date: | 2011-06-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery and Characterization of Small Molecule Inhibitors of the Bet Family Bromodomains.
J.Med.Chem., 54, 2011
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7Z4V
 | | Structure of Serine-Threonine kinase STK25 in complex with compound | | Descriptor: | 1,2-ETHANEDIOL, Serine/threonine-protein kinase 25, ~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonyl-benzamide | | Authors: | Nawrotek, A, Vuillard, L, Miallau, L. | | Deposit date: | 2022-03-04 | | Release date: | 2022-04-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.644 Å) | | Cite: | Targeting non-alcoholic fatty liver disease: Design, X-ray co-crystal structure and synthesis of 'first-in-kind' inhibitors of serine/threonine kinase25.
Bioorg.Med.Chem.Lett., 75, 2022
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4UYH
 | | 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: | 2024-05-08 | | 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
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4UYG
 | | 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: | 2024-05-08 | | 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
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4UYF
 | | 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: | 2024-05-08 | | 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
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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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2YEM
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2YEL
 | | Crystal Structure of the First Bromodomain of Human Brd4 with the inhibitor GW841819X | | Descriptor: | 1,2-ETHANEDIOL, BENZYL [(4R)-1-METHYL-6-PHENYL-4H-[1,2,4]TRIAZOLO[4,3-A][1,4]BENZODIAZEPIN-4-YL]CARBAMATE, HUMAN BRD4 | | Authors: | Chung, C.W. | | Deposit date: | 2011-03-25 | | Release date: | 2011-06-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery and Characterization of Small Molecule Inhibitors of the Bet Family Bromodomains.
J.Med.Chem., 54, 2011
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5MZK
 | | Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid | | Descriptor: | 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Rowland, P. | | Deposit date: | 2017-01-31 | | Release date: | 2017-04-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis.
J. Med. Chem., 60, 2017
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5MZC
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5MZI
 | | Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid | | Descriptor: | 3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Rowland, P. | | Deposit date: | 2017-01-31 | | Release date: | 2017-04-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Development of a Series of Kynurenine 3-Monooxygenase Inhibitors Leading to a Clinical Candidate for the Treatment of Acute Pancreatitis.
J. Med. Chem., 60, 2017
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5N7T
 | | Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5,6-dichloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid | | Descriptor: | 3-(5,6-DICHLORO-2-OXOBENZO[D]OXAZOL-3(2H)-YL)PROPANOIC ACID, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Rowland, P. | | Deposit date: | 2017-02-21 | | Release date: | 2017-06-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | The discovery of potent and selective kynurenine 3-monooxygenase inhibitors for the treatment of acute pancreatitis.
Bioorg. Med. Chem. Lett., 27, 2017
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2YEK
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