2J95
 
 | | CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX | | Descriptor: | 5'-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-2,2'-BITHIOPHENE-5-SULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, ACTIVATED FACTOR XA LIGHT CHAIN, ... | | Authors: | Chan, C, Borthwick, A.D, Brown, D, Campbell, M, Chaudry, L, Chung, C.W, Convery, M.A, Hamblin, J.N, Johnstone, L, Kelly, H.A, Kleanthous, S, Burns-Kurtis, C.L, Patikis, A, Patel, C, Pateman, A.J, Senger, S, Shah, G.P, Toomey, J.R, Watson, N.S, Weston, H.E, Whitworth, C, Young, R.J, Zhou, P. | | Deposit date: | 2006-11-02 | | Release date: | 2007-03-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Factor Xa Inhibitors: S1 Binding Interactions of a Series of N-{(3S)-1-[(1S)-1-Methyl-2-Morpholin-4-Yl-2-Oxoethyl]-2-Oxopyrrolidin-3-Yl}Sulfonamides.
J.Med.Chem., 50, 2007
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2J94
 | | CRYSTAL STRUCTURE OF A HUMAN FACTOR XA INHIBITOR COMPLEX | | Descriptor: | 5-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1H-1,2,4-TRIAZOLE-3-SULFONAMIDE, CALCIUM ION, COAGULATION FACTOR X | | Authors: | Chan, C, Borthwick, A.D, Brown, D, Campbell, M, Chaudry, L, Chung, C.W, Convery, M.A, Hamblin, J.N, Johnstone, L, Kelly, H.A, Kleanthous, S, Burns-Kurtis, C.L, Patikis, A, Patel, C, Pateman, A.J, Senger, S, Shah, G.P, Toomey, J.R, Watson, N.S, Weston, H.E, Whitworth, C, Young, R.J, Zhou, P. | | Deposit date: | 2006-11-02 | | Release date: | 2007-03-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Factor Xa Inhibitors: S1 Binding Interactions of a Series of N-{(3S)-1-[(1S)-1-Methyl-2-Morpholin-4-Yl-2-Oxoethyl]-2-Oxopyrrolidin-3-Yl}Sulfonamides.
J.Med.Chem., 50, 2007
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6GZY
 | | HOIP-fragment5 complex | | Descriptor: | 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase RNF31, SODIUM ION, ... | | Authors: | Johansson, H, Tsai, Y.C.I, Fantom, K, Chung, C.W, Martino, L, House, D, Rittinger, K. | | Deposit date: | 2018-07-05 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Fragment-Based Covalent Ligand Screening Enables Rapid Discovery of Inhibitors for the RBR E3 Ubiquitin Ligase HOIP.
J. Am. Chem. Soc., 141, 2019
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1HRJ
 | | HUMAN RANTES, NMR, 13 STRUCTURES | | Descriptor: | HUMAN REGULATED UPON ACTIVATION NORMAL T-CELL EXPRESSED AND SECRETED | | Authors: | Chung, C, Cooke, R.M, Proudfoot, A.E.I, Wells, T.N.C. | | Deposit date: | 1995-08-18 | | Release date: | 1996-10-14 | | Last modified: | 2022-02-23 | | Method: | SOLUTION NMR | | Cite: | The three-dimensional solution structure of RANTES.
Biochemistry, 34, 1995
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4A9E
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3-methyl-1,2,3,4- tetrahydroquinazolin-2-one | | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-3,4-dihydroquinazolin-2(1H)-one, BROMODOMAIN-CONTAINING PROTEIN 2, ... | | Authors: | Chung, C, Bamborough, P. | | Deposit date: | 2011-11-26 | | Release date: | 2012-01-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Fragment-Based Discovery of Bromodomain Inhibitors Part 1: Inhibitor Binding Modes and Implications for Lead Discovery.
J.Med.Chem., 55, 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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6ZHC
 | | 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
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7A9U
 | | 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 | | Descriptor: | 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 | | Authors: | Chung, C. | | Deposit date: | 2020-09-02 | | Release date: | 2020-10-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.444 Å) | | Cite: | A Photoaffinity-Based Fragment-Screening Platform for Efficient Identification of Protein Ligands.
Angew.Chem.Int.Ed.Engl., 59, 2020
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7AEL
 | | 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: | 2024-05-01 | | 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
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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: | 2024-05-08 | | 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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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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7B5P
 | | AcrB in cycloalkane amphipol | | Descriptor: | Efflux pump membrane transporter | | Authors: | Higgins, A.J, Flynn, A.J, Muench, S.P. | | Deposit date: | 2020-12-05 | | Release date: | 2021-12-08 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Cycloalkane-modified amphiphilic polymers provide direct extraction of membrane proteins for CryoEM analysis.
Commun Biol, 4, 2021
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6SWO
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH iBET-BD1 (GSK778) | | Descriptor: | 1,2-ETHANEDIOL, 4-[2-(methoxymethyl)-1-[(1~{R})-1-phenylethyl]-8-[[(3~{S})-pyrrolidin-3-yl]methoxy]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole, 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 (1.601 Å) | | Cite: | Selective targeting of BD1 and BD2 of the BET proteins in cancer and immunoinflammation.
Science, 368, 2020
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6SWN
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH iBET-BD1 (GSK778) | | Descriptor: | 1,2-ETHANEDIOL, 4-[2-(methoxymethyl)-1-[(1~{R})-1-phenylethyl]-8-[[(3~{S})-pyrrolidin-3-yl]methoxy]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole, 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 (1.28 Å) | | Cite: | Selective targeting of BD1 and BD2 of the BET proteins in cancer and immunoinflammation.
Science, 368, 2020
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6SWP
 | | 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
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6SWQ
 | | 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
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6TPY
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6TPX
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6TQ2
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6TPZ
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one | | Descriptor: | 1,2-ETHANEDIOL, 5-[1-(1,3-dimethoxypropan-2-yl)-5-morpholin-4-yl-benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one, Bromodomain-containing protein 4 | | Authors: | Chung, C. | | Deposit date: | 2019-12-15 | | Release date: | 2020-01-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.299 Å) | | Cite: | Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.
J.Med.Chem., 63, 2020
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6TQ1
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7QDL
 | | 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
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8PXA
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8PXN
 | | 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
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8B5G
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 7,8-dimethoxy-3-methyl-1,3-dihydro-2H-benzo[d]azepin-2-one | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 7,8-dimethoxy-3-methyl-1~{H}-3-benzazepin-2-one, ... | | Authors: | Chung, C. | | Deposit date: | 2022-09-22 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.619 Å) | | Cite: | Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432.
J.Med.Chem., 65, 2022
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