Author results

5XXH
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CRYSTAL STRUCTURE ANALYSIS OF THE CBP
Descriptor:CREB-binding protein, (3S)-1-[2-(3-ethanoylindol-1-yl)ethanoyl]piperidine-3-carboxylic acid, 1,2-ETHANEDIOL, ...
Authors:Xiang, Q., Zhang, Y., Wang, C., Song, M.
Deposit date:2017-07-04
Release date:2018-06-13
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Discovery and optimization of 1-(1H-indol-1-yl)ethanone derivatives as CBP/EP300 bromodomain inhibitors for the treatment of castration-resistant prostate cancer.
Eur J Med Chem, 147, 2018
4N4R
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STRUCTURE BASIS OF LIPOPOLYSACCHARIDE BIOGENESIS
Descriptor:LPS-assembly protein LptD, LPS-assembly lipoprotein LptE, CACODYLATE ION, ...
Authors:Dong, H., Xiang, Q., Wang, Z., Paterson, N.G., He, C., Zhang, Y., Wang, W., Dong, C.
Deposit date:2013-10-08
Release date:2014-06-25
Last modified:2014-07-16
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural basis for outer membrane lipopolysaccharide insertion.
Nature, 511, 2014
4QC2
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CRYSTAL STRUCTURE OF LIPOPOLYSACCHARIDE TRANSPORT PROTEIN LPTB IN COMPLEX WITH ATP AND MAGNESIUM IONS
Descriptor:ABC transporter related protein, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION
Authors:Wang, Z., Xiang, Q., Zhu, X., Dong, H., He, C., Wang, H., Zhang, Y., Wang, W., Dong, C.
Deposit date:2014-05-09
Release date:2014-10-22
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Structural and functional studies of conserved nucleotide-binding protein LptB in lipopolysaccharide transport.
Biochem.Biophys.Res.Commun., 452, 2014
5Z1R
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CRYSTAL STRUCTURE ANALYSIS OF THE BRD4
Descriptor:Bromodomain-containing protein 4, 5-bromo-N-(2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide, 1,2-ETHANEDIOL, ...
Authors:Xu, Y., Zhang, Y., Xiang, Q., Song, M., Wang, C.
Deposit date:2017-12-28
Release date:2019-01-02
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Crystal Structure Analysis of the BRD4
To Be Published
5Z1S
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CRYSTAL STRUCTURE ANALYSIS OF THE BRD4(1)
Descriptor:Bromodomain-containing protein 4, 5-bromo-2-methoxy-N-(6-methoxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)benzene-1-sulfonamide, NITRATE ION, ...
Authors:Xu, Y., Zhang, Y., Xiang, Q., Song, M., Wang, C.
Deposit date:2017-12-28
Release date:2019-01-02
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Crystal Structure Analysis of the BRD4(1)
To Be Published
5Z1T
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CRYSTAL STRUCTURE ANALYSIS OF THE BRD4(1)
Descriptor:Bromodomain-containing protein 4, 5-bromo-N-(6-hydroxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide, NITRATE ION, ...
Authors:Xu, Y., Zhang, Y., Xiang, Q., Song, M., Wang, C.
Deposit date:2017-12-28
Release date:2019-01-02
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Crystal Structure Analysis of the BRD4(1)
To Be Published
2FVD
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CYCLIN DEPENDENT KINASE 2 (CDK2) WITH DIAMINOPYRIMIDINE INHIBITOR
Descriptor:Cell division protein kinase 2, (4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYRIMIDIN-5-YL)(2,3-DIFLUORO-6-METHOXYPHENYL)METHANONE
Authors:Crowther, R.L., Lukacs, C.M., Kammlott, R.U.
Deposit date:2006-01-30
Release date:2006-10-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of [4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](2,3-difluoro-6- methoxyphenyl)methanone (R547), a potent and selective cyclin-dependent kinase inhibitor with significant in vivo antitumor activity.
J.Med.Chem., 49, 2006
4MQ1
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THE CRYSTAL STRUCTURE OF DYRK1A WITH A BOUND PYRIDO[2,3-D]PYRIMIDINE INHIBITOR
Descriptor:Dual specificity tyrosine-phosphorylation-regulated kinase 1A, N-(5-{[(1R)-3-amino-1-(3-chlorophenyl)propyl]carbamoyl}-2-chlorophenyl)-2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide, PENTAETHYLENE GLYCOL, ...
Authors:Lukacs, C.M., Janson, C.A., Garvie, C., Liang, L.
Deposit date:2013-09-15
Release date:2013-12-11
Last modified:2013-12-18
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Pyrido[2,3-d]pyrimidines: Discovery and preliminary SAR of a novel series of DYRK1B and DYRK1A inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
4MQ2
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THE CRYSTAL STRUCTURE OF DYRK1A WITH A BOUND PYRIDO[2,3-D]PYRIMIDINE INHIBITOR
Descriptor:Dual specificity tyrosine-phosphorylation-regulated kinase 1A, methyl 4-chloro-3-{[(2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl)carbonyl]amino}benzoate, PENTAETHYLENE GLYCOL, ...
Authors:Lukacs, C.M., Janson, C.A., Garvie, C., Liang, L.
Deposit date:2013-09-15
Release date:2013-12-11
Last modified:2013-12-18
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Pyrido[2,3-d]pyrimidines: Discovery and preliminary SAR of a novel series of DYRK1B and DYRK1A inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
6GWR
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STRUCTURE OF THE KINASE DOMAIN OF HUMAN DDR1 IN COMPLEX WITH A POTENT AND SELECTIVE INHIBITOR OF DDR1 AND DDR2
Descriptor:Epithelial discoidin domain-containing receptor 1, 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-benzamide, SULFATE ION, ...
Authors:Pinkas, D.M., Fox, A.E., Kupinska, K., Burgess-Brown, N.A., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Bullock, A.N.
Deposit date:2018-06-25
Release date:2018-08-08
Last modified:2018-09-26
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Design, Synthesis, and Biological Evaluation of 3-(Imidazo[1,2- a]pyrazin-3-ylethynyl)-4-isopropyl- N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)benzamide as a Dual Inhibitor of Discoidin Domain Receptors 1 and 2.
J. Med. Chem., 61, 2018
5COI
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BENZO[CD]INDOL-2(1H)-ONE LIGAND
Descriptor:Bromodomain-containing protein 4, 1-({[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}methyl)cyclopentanecarboxylic acid
Authors:Zhang, Y., Song, M., Liu, Z., Xue, X., Xu, Y.
Deposit date:2015-07-20
Release date:2016-01-13
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59, 2016
5CP5
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BENZO[CD]INDOL-2(1H)-ONE LIGAND
Descriptor:Bromodomain-containing protein 4, 1-ethyl-N-(4-fluorophenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide, 1,2-ETHANEDIOL, ...
Authors:Zhang, Y., Song, M., Liu, Z., Xue, X., Xu, Y.
Deposit date:2015-07-21
Release date:2016-01-13
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59, 2016
5CPE
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BENZO[CD]INDOL-2(1H)-ONE LIGAND
Descriptor:Bromodomain-containing protein 4, 1,2-ETHANEDIOL, N-cycloheptyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
Authors:Zhang, Y., Song, M., Liu, Z., Xue, X., Xu, Y.
Deposit date:2015-07-21
Release date:2016-01-13
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59, 2016
5CQT
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BENZO[CD]INDOL-2(1H)-ONE LIGAND
Descriptor:Bromodomain-containing protein 4, N-cyclohexyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
Authors:Zhang, Y., Song, M., Liu, Z., Xue, X., Xu, Y.
Deposit date:2015-07-22
Release date:2016-01-13
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59, 2016
5CRM
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BENZO[CD]INDOL-2(1H)-ONE LIGAND
Descriptor:Bromodomain-containing protein 4, NITRATE ION, N,1-diethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide, ...
Authors:Zhang, Y., Song, M., Liu, Z., Xue, X., Xu, Y.
Deposit date:2015-07-23
Release date:2016-01-13
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59, 2016
5CRZ
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BENZO[CD]INDOL-2(1H)-ONE LIGAND
Descriptor:Bromodomain-containing protein 4, 1,2-ETHANEDIOL, NITRATE ION, ...
Authors:Zhang, Y., Song, M., Liu, Z., Xue, X., Xu, Y.
Deposit date:2015-07-23
Release date:2016-01-13
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59, 2016
5CS8
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BENZO[CD]INDOL-2(1H)-ONE LIGAND
Descriptor:Bromodomain-containing protein 4, methyl 2-[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfamoyl]benzoate, NITRATE ION, ...
Authors:Zhang, Y., Song, M., Liu, Z., Xue, X., Xu, Y.
Deposit date:2015-07-23
Release date:2016-01-13
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59, 2016
5CTL
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BENZO[CD]INDOL-2(1H)-ONE LIGAND
Descriptor:Bromodomain-containing protein 4, N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)benzenesulfonamide
Authors:Zhang, Y., Song, M., Liu, Z., Xue, X., Xu, Y.
Deposit date:2015-07-24
Release date:2016-01-13
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59, 2016
5CY9
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BENZO[CD]INDOL-2(1H)-ONE LIGAND
Descriptor:Bromodomain-containing protein 4, GLYCEROL, N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)butane-1-sulfonamide, ...
Authors:Zhang, Y., Song, M., Liu, Z., Xue, X., Xu, Y.
Deposit date:2015-07-30
Release date:2016-01-13
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59, 2016
5D0C
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BENZO[CD]INDOL-2(1H)-ONE LIGAND
Descriptor:Bromodomain-containing protein 4, NITRATE ION, 1,2-ETHANEDIOL, ...
Authors:Zhang, Y., Song, M., Liu, Z., Xue, X., Xu, Y.
Deposit date:2015-08-03
Release date:2016-01-13
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59, 2016
5DX4
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BENZO[CD]INDOL-2(1H)-ONE LIGAND
Descriptor:Bromodomain-containing protein 4, 5-bromo-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2-methoxybenzenesulfonamide, 1,2-ETHANEDIOL, ...
Authors:Zhang, Y., Song, M., Liu, Z., Xue, X., Xu, Y.
Deposit date:2015-09-23
Release date:2016-01-13
Last modified:2016-03-09
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59, 2016
5Y8C
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CRYSTAL STRUCTURE ANALYSIS OF THE BRD4
Descriptor:Bromodomain-containing protein 4, NITRATE ION, 5-chloranyl-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide, ...
Authors:Xu, Y., Zhang, Y., Song, M., Wang, C.
Deposit date:2017-08-21
Release date:2018-06-13
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC)
J. Med. Chem., 61, 2018
5Y8W
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CRYSTAL STRUCTURE ANALYSIS OF THE BRD4
Descriptor:Bromodomain-containing protein 4, 5-bromanyl-2-methoxy-N-(3-methyl-6-oxidanyl-1,2-benzoxazol-5-yl)benzenesulfonamide, 1,2-ETHANEDIOL, ...
Authors:Xu, Y., Zhang, Y., Song, M., Wang, C.
Deposit date:2017-08-21
Release date:2018-06-13
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC)
J. Med. Chem., 61, 2018
5Y8Y
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CRYSTAL STRUCTURE ANALYSIS OF THE BRD4
Descriptor:Bromodomain-containing protein 4, NITRATE ION, 1,2-ETHANEDIOL, ...
Authors:Xu, Y., Zhang, Y., Song, M., Wang, C.
Deposit date:2017-08-21
Release date:2018-06-13
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC)
J. Med. Chem., 61, 2018
5Y8Z
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CRYSTAL STRUCTURE ANALYSIS OF THE BRD4
Descriptor:Bromodomain-containing protein 4, 5-bromanyl-N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide, 1,2-ETHANEDIOL, ...
Authors:Xu, Y., Zhang, Y., Song, M., Wang, C.
Deposit date:2017-08-22
Release date:2018-06-13
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Structure-Based Discovery and Optimization of Benzo[ d]isoxazole Derivatives as Potent and Selective BET Inhibitors for Potential Treatment of Castration-Resistant Prostate Cancer (CRPC)
J. Med. Chem., 61, 2018
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