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4HXL
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BRD4 BROMODOMAIN 1 COMPLEX WITH 3-CYCLOHEXYL-N-{3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)-5-[(THIOPHEN-2-YLSULFONYL)AMINO]PHENYL}PROPANAMIDE INHIBITOR
Descriptor:Bromodomain-containing protein 4, 3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide
Authors:Chen, T.T., Cao, D.Y., Chen, W.Y., Xiong, B., Shen, J.K., Xu, Y.C.
Deposit date:2012-11-12
Release date:2013-04-03
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
4HXM
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BRD4 BROMODOMAIN 1 COMPLEX WITH N-{3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)-5-[(THIOPHEN-2-YLSULFONYL)AMINO]PHENYL}BUTANAMIDE INHIBITOR
Descriptor:Bromodomain-containing protein 4, N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}butanamide
Authors:Chen, T.T., Cao, D.Y., Chen, W.Y., Xiong, B., Shen, J.K., Xu, Y.C.
Deposit date:2012-11-12
Release date:2013-04-03
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
4HXN
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BRD4 BROMODOMAIN 1 COMPLEX WITH 4-(2-FLUOROPHENYL)-1,3-THIAZOL-2(3H)-ONE INHIBITOR
Descriptor:Bromodomain-containing protein 4, 4-(2-fluorophenyl)-1,3-thiazol-2(3H)-one
Authors:Chen, T.T., Cao, D.Y., Chen, W.Y., Xiong, B., Shen, J.K., Xu, Y.C.
Deposit date:2012-11-12
Release date:2013-04-03
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
4HXO
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BRD4 BROMODOMAIN 1 COMPLEX WITH 3-{[(3-METHYL-1,2-OXAZOL-5-YL)METHYL]SULFANYL}[1,2,4]TRIAZOLO[4,3-A]PYRIDINE INHIBITOR
Descriptor:Bromodomain-containing protein 4, 3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}[1,2,4]triazolo[4,3-a]pyridine
Authors:Chen, T.T., Cao, D.Y., Chen, W.Y., Xiong, B., Shen, J.K., Xu, Y.C.
Deposit date:2012-11-12
Release date:2013-04-03
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
4HXP
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BRD4 BROMODOMAIN 1 COMPLEX WITH 4-(2-OXO-1,3-OXAZOLIDIN-3-YL)BENZAMIDE INHIBITOR
Descriptor:Bromodomain-containing protein 4, 4-(2-oxo-1,3-oxazolidin-3-yl)benzamide
Authors:Chen, T.T., Cao, D.Y., Chen, W.Y., Xiong, B., Shen, J.K., Xu, Y.C.
Deposit date:2012-11-12
Release date:2013-04-03
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
4HXR
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BRD4 BROMODOMAIN 1 COMPLEX WITH N-[3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)PHENYL]THIOPHENE-2-SULFONAMIDE INHIBITOR
Descriptor:Bromodomain-containing protein 4, N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophene-2-sulfonamide
Authors:Chen, T.T., Cao, D.Y., Chen, W.Y., Xiong, B., Shen, J.K., Xu, Y.C.
Deposit date:2012-11-12
Release date:2013-04-03
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
4HXS
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BRD4 BROMODOMAIN 1 COMPLEX WITH N-[3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)PHENYL]-1-PHENYLMETHANESULFONAMIDE INHIBITOR
Descriptor:Bromodomain-containing protein 4, N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]-1-phenylmethanesulfonamide
Authors:Chen, T.T., Cao, D.Y., Chen, W.Y., Xiong, B., Shen, J.K., Xu, Y.C.
Deposit date:2012-11-12
Release date:2013-04-03
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
4J3J
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CRYSTAL STRUCTURE OF DPP-IV WITH COMPOUND C3
Descriptor:Dipeptidyl peptidase 4, N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide
Authors:Xiong, B., Zhu, L.R., Chen, D.Q., Zhao, Y.L., Jiang, F., Shen, J.K.
Deposit date:2013-02-05
Release date:2014-02-05
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Design and synthesis of 4-(2,4,5-trifluorophenyl)butane-1,3-diamines as dipeptidyl peptidase IV inhibitors
Chemmedchem, 8, 2013
2PE2
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CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) 3-{5-[2-OXO-5-UREIDO-1,2-DIHYDRO-INDOL-(3Z)-YLIDENEMETHYL]-1H-PYRROL-3-YL}-N-(2-PIPERIDIN-1-YL-ETHYL)-BENZAMIDE COMPLEX
Descriptor:3-phosphoinositide-dependent protein kinase 1, SULFATE ION, 3-[5-({5-[(AMINOCARBONYL)AMINO]-2-OXO-2H-INDOL-3-YL}METHYL)-1H-PYRROL-3-YL]-N-(2-PIPERIDIN-1-YLETHYL)BENZAMIDE, ...
Authors:Whitlow, M., Adler, M.
Deposit date:2007-04-01
Release date:2007-06-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 2: Optimization of BX-517.
Bioorg.Med.Chem.Lett., 17, 2007
4G2W
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CRYSTAL STRUCTURE OF PDE5A IN COMPLEX WITH ITS INHIBITOR
Descriptor:cGMP-specific 3',5'-cyclic phosphodiesterase, 5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ...
Authors:Ren, J., Chen, T.T., Xu, Y.C.
Deposit date:2012-07-13
Release date:2013-06-26
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5.
J.Med.Chem., 55, 2012
4G2Y
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CRYSTAL STRUCTURE OF PDE5A COMPLEXED WITH ITS INHIBITOR
Descriptor:cGMP-specific 3',5'-cyclic phosphodiesterase, DI(HYDROXYETHYL)ETHER, ZINC ION, ...
Authors:Ren, J., Chen, T.T., Xu, Y.C.
Deposit date:2012-07-13
Release date:2013-06-26
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5.
J.Med.Chem., 55, 2012
4R3M
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CRYSTAL STRUCTURE OF HUMAN HSP90 WITH JR9
Descriptor:Heat shock protein HSP 90-alpha, N~3~-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]imidazo[1,2-a]pyrazine-3,8-diamine
Authors:Li, J., Yang, M., Ren, J., Xiong, B., He, J.
Deposit date:2014-08-16
Release date:2014-11-05
Last modified:2015-11-25
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Multi-substituted 8-aminoimidazo[1,2-a]pyrazines by Groebke-Blackburn-Bienayme reaction and their Hsp90 inhibitory activity.
Org.Biomol.Chem., 13, 2015
4RVZ
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CRYSTAL STRUCTURE OF TRNA FLUORESCENT LABELING ENZYME
Descriptor:tRNA(Ile2) 2-agmatinylcytidine synthetase TiaS, ZINC ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ...
Authors:Dong, J., Li, F., Wang, J., Gong, W.
Deposit date:2014-11-29
Release date:2015-03-11
Last modified:2015-04-15
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:A covalent approach for site-specific RNA labeling in Mammalian cells.
Angew.Chem.Int.Ed.Engl., 54, 2015
4I9Z
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CRYSTAL STRUCTURE OF THE PDE5A1 CATALYTIC DOMAIN IN COMPLEX WITH NOVEL INHIBITORS
Descriptor:cGMP-specific 3',5'-cyclic phosphodiesterase, 5-bromo-2-{5-[(4-methylpiperazin-1-yl)acetyl]-2-propoxyphenyl}-6-(propan-2-yl)pyrimidin-4(3H)-one, ZINC ION, ...
Authors:Ren, J., Chen, T., Xu, Y.
Deposit date:2012-12-05
Release date:2014-01-01
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Exploration of the 5-bromopyrimidin-4(3H)-ones as potent inhibitors of PDE5.
Bioorg.Med.Chem.Lett., 23, 2013
4IA0
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CRYSTAL STRUCTURE OF THE PDE5A1 CATALYTIC DOMAIN IN COMPLEX WITH NOVEL INHIBITORS
Descriptor:cGMP-specific 3',5'-cyclic phosphodiesterase, 5-bromo-2-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-6-octylpyrimidin-4(3H)-one, ZINC ION, ...
Authors:Ren, J., Chen, T., Xu, Y.
Deposit date:2012-12-05
Release date:2014-01-01
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Exploration of the 5-bromopyrimidin-4(3H)-ones as potent inhibitors of PDE5.
Bioorg.Med.Chem.Lett., 23, 2013
4OEW
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CRYSTAL STRUCTURE OF THE PDE5A1 CATALYTIC DOMAIN IN COMPLEX WITH NOVEL INHIBITORS
Descriptor:cGMP-specific 3',5'-cyclic phosphodiesterase, ZINC ION, MAGNESIUM ION, ...
Authors:Chen, T.T., Ren, J., Xu, Y.C.
Deposit date:2014-01-14
Release date:2015-04-01
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors.
J.Med.Chem., 57, 2014
4OEX
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CRYSTAL STRUCTURE OF THE PDE5A1 CATALYTIC DOMAIN IN COMPLEX WITH NOVEL INHIBITORS
Descriptor:cGMP-specific 3',5'-cyclic phosphodiesterase, 6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, ZINC ION, ...
Authors:Chen, T.T., Ren, J., Xu, Y.C.
Deposit date:2014-01-14
Release date:2015-04-01
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors.
J.Med.Chem., 57, 2014
4UMX
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IDH1 R132H IN COMPLEX WITH CPD 1
Descriptor:ISOCITRATE DEHYDROGENASE [NADP] CYTOPLASMIC, 2,6-bis(1H-imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Mathieu, M., Marquette, J.P.
Deposit date:2014-05-22
Release date:2014-11-19
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Selective Inhibition of Mutant Isocitrate Dehydrogenase 1 (Idh1) Via Disruption of a Metal Binding Network by an Allosteric Small Molecule.
J.Biol.Chem., 290, 2015
4UMY
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IDH1 R132H IN COMPLEX WITH CPD 1
Descriptor:ISOCITRATE DEHYDROGENASE [NADP] CYTOPLASMIC, SULFATE ION, GLYCEROL, ...
Authors:McLean, L., Zhang, Y., Mathieu, M.
Deposit date:2014-05-22
Release date:2014-11-19
Last modified:2017-03-29
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Selective Inhibition of Mutant Isocitrate Dehydrogenase 1 (Idh1) Via Disruption of a Metal Binding Network by an Allosteric Small Molecule.
J.Biol.Chem., 290, 2015
5Z0S
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CRYSTAL STRUCTURE OF FGFR1 KINASE DOMAIN IN COMPLEX WITH A NOVEL INHIBITOR
Descriptor:Fibroblast growth factor receptor 1, 1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)sulfonyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridine
Authors:Liu, Q., Xu, Y.
Deposit date:2017-12-20
Release date:2018-12-26
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Structure-Based Discovery of a Series of 5H-Pyrrolo[2,3-b]pyrazine FGFR Kinase Inhibitors
Molecules, 23, 2018
6AFR
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 5-((4-FLUORO-1H-IMIDAZOL-1-YL)METHYL)QUINOLIN-8-OL
Descriptor:Bromodomain-containing protein 4, 5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol
Authors:Xing, J., Zhang, R.K., Zheng, M.Y., Luo, C., Jiang, X.R.
Deposit date:2018-08-08
Release date:2018-12-12
Last modified:2018-12-26
Method:X-RAY DIFFRACTION (1.998 Å)
Cite:Rational design of 5-((1H-imidazol-1-yl)methyl)quinolin-8-ol derivatives as novel bromodomain-containing protein 4 inhibitors
Eur J Med Chem, 163, 2018
3HHU
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HUMAN HEAT-SHOCK PROTEIN 90 (HSP90) IN COMPLEX WITH {4-[3-(2,4-DIHYDROXY-5-ISOPROPYL-PHENYL)-5-THIOXO- 1,5-DIHYDRO-[1,2,4]TRIAZOL-4-YL]-BENZYL}-CARBAMIC ACID ETHYL ESTER {ZK 2819}
Descriptor:Heat shock protein HSP 90-alpha, ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate
Authors:Adler, M., Whitlow, M.
Deposit date:2009-05-17
Release date:2009-07-14
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Potent triazolothione inhibitor of heat-shock protein-90.
Chem.Biol.Drug Des., 74, 2009
3NUP
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CDK6 (MONOMERIC) IN COMPLEX WITH INHIBITOR
Descriptor:Cell division protein kinase 6, 4-[3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine
Authors:Chopra, R.
Deposit date:2010-07-07
Release date:2010-12-22
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:4-(Pyrazol-4-yl)-pyrimidines as selective inhibitors of cyclin-dependent kinase 4/6.
J.Med.Chem., 53, 2010
3NUX
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CDK6 (MONOMERIC) IN COMPLEX WITH INHIBITOR
Descriptor:Cell division protein kinase 6, 4-[5-chloro-3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(5-piperazin-1-ylpyridin-2-yl)pyrimidin-2-amine
Authors:Chopra, R.
Deposit date:2010-07-07
Release date:2010-12-22
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:4-(Pyrazol-4-yl)-pyrimidines as selective inhibitors of cyclin-dependent kinase 4/6.
J.Med.Chem., 53, 2010
3SHY
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CRYSTAL STRUCTURE OF THE PDE5A1 CATALYTIC DOMAIN IN COMPLEX WITH NOVEL INHIBITORS
Descriptor:cGMP-specific 3',5'-cyclic phosphodiesterase, 6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, ZINC ION, ...
Authors:Chen, T.T., Chen, T., Xu, Y.C.
Deposit date:2011-06-17
Release date:2011-08-24
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.647 Å)
Cite:Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.
J.Med.Chem., 54, 2011