3PSD
 
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3GYN
 | | Crystal structure of HCV NS5B polymerase with a novel monocyclic dihydropyridinone inhibitor | | 分子名称: | N-{3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase | | 著者 | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | | 登録日 | 2009-04-04 | | 公開日 | 2009-12-08 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | 5,5'- and 6,6'-dialkyl-5,6-dihydro-1H-pyridin-2-ones as potent inhibitors of HCV NS5B polymerase.
Bioorg.Med.Chem.Lett., 19, 2009
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3GZ9
 | | Crystal Structure of Peroxisome Proliferator-Activated Receptor Delta (PPARd) in Complex with a Full Agonist | | 分子名称: | (2,3-dimethyl-4-{[2-(prop-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}phenoxy)acetic acid, Peroxisome proliferator-activated receptor delta, heptyl beta-D-glucopyranoside | | 著者 | Wang, Z, Sudom, A, Walker, N.P. | | 登録日 | 2009-04-06 | | 公開日 | 2009-06-30 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Identification of a PPARdelta agonist with partial agonistic activity on PPARgamma.
Bioorg.Med.Chem.Lett., 19, 2009
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3H5S
 | | Hepatitis C virus polymerase NS5B with saccharin inhibitor | | 分子名称: | (5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydroisothiazolo[4,5-h]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol-2-one, RNA-directed RNA polymerase | | 著者 | Harris, S.F, Wong, A. | | 登録日 | 2009-04-22 | | 公開日 | 2009-09-08 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Non-nucleoside inhibitors of HCV polymerase NS5B. Part 4: structure-based design, synthesis, and biological evaluation of benzo[d]isothiazole-1,1-dioxides
Bioorg.Med.Chem.Lett., 19, 2009
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3QDD
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3GLK
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2QRQ
 | | Glycogen Phosphorylase b in complex with (1R)-3'-(4-methylphenyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline] | | 分子名称: | (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol, DIMETHYL SULFOXIDE, Glycogen phosphorylase, ... | | 著者 | Gizilis, G, Alexacou, K.M, Chrysina, E.D, Zographos, S.E, Leonidas, D.D, Oikonomakos, N.G. | | 登録日 | 2007-07-28 | | 公開日 | 2008-07-29 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Glucose-based spiro-isoxazolines: a new family of potent glycogen phosphorylase inhibitors.
Bioorg.Med.Chem., 17, 2009
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2YEG
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2YEE
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3H0A
 | | Crystal Structure of Peroxisome Proliferator-Activated Receptor Gamma (PPARg) and Retinoic Acid Receptor Alpha (RXRa) in Complex with 9-cis Retinoic Acid, Co-activator Peptide, and a Partial Agonist | | 分子名称: | 4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid, Nuclear receptor coactivator 1, Co-activator Peptide, ... | | 著者 | Wang, Z, Sudom, A, Walker, N.P. | | 登録日 | 2009-04-08 | | 公開日 | 2009-06-09 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Identification of a PPARdelta agonist with partial agonistic activity on PPARgamma.
Bioorg.Med.Chem.Lett., 19, 2009
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4K5H
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with (S)-1,2-bis((2-amino-4-methylpyridin-6-yl)-methoxy)-propan-3-amine | | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6,6'-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine), ACETATE ION, ... | | 著者 | Chreifi, G, Li, H, Poulos, T.L. | | 登録日 | 2013-04-14 | | 公開日 | 2013-09-18 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Chiral linkers to improve selectivity of double-headed neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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3H2L
 | | Crystal structure of HCV NS5B polymerase in complex with a novel bicyclic dihydro-pyridinone inhibitor | | 分子名称: | N-{3-[(4aR,7aS)-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, NS5B polymerase | | 著者 | Han, Q, Showalter, R.E, Zhou, Q, Kissinger, C.R. | | 登録日 | 2009-04-14 | | 公開日 | 2009-12-08 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Discovery of tricyclic 5,6-dihydro-1H-pyridin-2-ones as novel, potent, and orally bioavailable inhibitors of HCV NS5B polymerase.
Bioorg.Med.Chem.Lett., 19, 2009
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3H98
 | | Crystal structure of HCV NS5b 1b with (1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl) azolo[1,5-a]pyrimidine derivative | | 分子名称: | GLYCEROL, N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase | | 著者 | Wang, G, Lei, H, Wang, X, Das, D, Mackinnon, C, Montalbetti, C.A.G, Mears, R, Gai, X, Bailey, S, Ruhrmund, D, Hooi, L, Misialek, S, Rajagopalan, R, Cheng, R.K.Y, Barker, J.L, Felicetti, B, Stoycheva, A, Buckman, B, Kossen, K, Seiwert, S, Beigelmana, L. | | 登録日 | 2009-04-30 | | 公開日 | 2009-10-13 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | HCV NS5B polymerase inhibitors 2: Synthesis and in vitro activity of (1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl) azolo[1,5-a]pyridine and azolo[1,5-a]pyrimidine derivatives.
Bioorg.Med.Chem.Lett., 19, 2009
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2YEH
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2Z4X
 | | S. cerevisiae geranylgeranyl pyrophosphate synthase in complex with magnesium and BPH-252 (P21) | | 分子名称: | (1-HYDROXYNONANE-1,1-DIYL)BIS(PHOSPHONIC ACID), Geranylgeranyl pyrophosphate synthetase, MAGNESIUM ION | | 著者 | Guo, R.T, Chen, C.K.-M, Hudock, M, Cao, R, Oldfield, E, Wang, A.H.-J. | | 登録日 | 2007-06-26 | | 公開日 | 2008-07-01 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Inhibition of geranylgeranyl diphosphate synthase by bisphosphonates: a crystallographic and computational investigation
J.Med.Chem., 51, 2008
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2Z7I
 | | S. cerevisiae geranylgeranyl pyrophosphate synthase in complex with inhibitor BPH-742 | | 分子名称: | (2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM, Geranylgeranyl pyrophosphate synthetase, MAGNESIUM ION | | 著者 | Guo, R.T, Chen, C.K.-M, Ko, T.-P, Cao, R, Hudock, M, Oldfield, E, Wang, A.H.-J. | | 登録日 | 2007-08-23 | | 公開日 | 2008-07-08 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Inhibition of geranylgeranyl diphosphate synthase by bisphosphonates: a crystallographic and computational investigation
J.Med.Chem., 51, 2008
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2Z4W
 | | S. cerevisiae geranylgeranyl pyrophosphate synthase in complex with magnesium and BPH-749 | | 分子名称: | Geranylgeranyl pyrophosphate synthetase, MAGNESIUM ION, [(6E,11E)-2,6,12,16-tetramethylheptadeca-2,6,11,15-tetraene-9,9-diyl]bis(phosphonic acid) | | 著者 | Chen, C.K.-M, Guo, R.T, Hudock, M, Cao, R, Oldfield, E, Wang, A.H.-J. | | 登録日 | 2007-06-26 | | 公開日 | 2008-07-01 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Inhibition of geranylgeranyl diphosphate synthase by bisphosphonates: a crystallographic and computational investigation
J.Med.Chem., 51, 2008
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4MF3
 | | Crystal Structure of Human GRIK1 complexed with a 6-(tetrazolyl)aryl decahydroisoquinoline antagonist | | 分子名称: | (3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid, Glutamate receptor ionotropic, kainate 1 | | 著者 | Martinez-Perez, J.A, Iyengar, S, Shannon, H.E, Bleakman, D, Alt, A, Clawson, D.K, Arnold, B.M, Bell, M.G, Bleisch, T.J, Castano, A.M, Del Prado, M, Dominguez, E, Escribano, A.M, Filla, S.A, Ho, K.H, Hudziak, K.J, Jones, C.K, Katofiasc, M.A, Mateo, A, Mathes, B.M, Mattiuz, E.L, Ogden, A.M.L, Phebus, L.A, Simmons, R.M.A, Stack, D.R, Stratford, R.E, Winter, M.A, Wu, Z, Ornstein, P.L. | | 登録日 | 2013-08-27 | | 公開日 | 2014-05-07 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | GluK1 antagonists from 6-(tetrazolyl)phenyl decahydroisoquinoline derivatives: in vitro profile and in vivo analgesic efficacy.
Bioorg.Med.Chem.Lett., 23, 2013
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3RWQ
 | | Discovery of a Novel, Potent and Selective Inhibitor of 3-Phosphoinositide Dependent Kinase (PDK1) | | 分子名称: | 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, SULFATE ION, ... | | 著者 | Kazmirski, S, Kohls, D. | | 登録日 | 2011-05-09 | | 公開日 | 2011-11-16 | | 最終更新日 | 2011-12-28 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Discovery of Novel, Potent, and Selective Inhibitors of 3-Phosphoinositide-Dependent Kinase (PDK1).
J.Med.Chem., 54, 2011
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3NP9
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3IO7
 | | 2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2 | | 分子名称: | (3S)-1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide, Tyrosine-protein kinase JAK2 | | 著者 | Zuccola, H.J, Ledeboer, M.W, Pierce, A.C. | | 登録日 | 2009-08-13 | | 公開日 | 2009-11-10 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | 2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2.
Bioorg.Med.Chem.Lett., 19, 2009
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3NTY
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3IOK
 | | 2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2 | | 分子名称: | 3-(6-{[(1S)-1-(4-fluorophenyl)ethyl]amino}pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine, Tyrosine-protein kinase JAK2 | | 著者 | Zuccola, H.J, Ledeboer, M.W, Pierce, A.C. | | 登録日 | 2009-08-14 | | 公開日 | 2009-11-10 | | 最終更新日 | 2013-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | 2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2.
Bioorg.Med.Chem.Lett., 19, 2009
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3NP7
 | | Glycogen phosphorylase complexed with 2,5-dihydroxy-3-(beta-D-glucopyranosyl)-chlorobenzene and 2,5-dihydroxy-4-(beta-D-glucopyranosyl)-chlorobenzene | | 分子名称: | (1S)-1,5-anhydro-1-(3-chloro-2,5-dihydroxyphenyl)-D-glucitol, (1S)-1,5-anhydro-1-(4-chloro-2,5-dihydroxyphenyl)-D-glucitol, Glycogen phosphorylase, ... | | 著者 | Alexacou, K.-M. | | 登録日 | 2010-06-28 | | 公開日 | 2011-06-08 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Halogen-substituted (C-beta-D-glucopyranosyl)-hydroquinone regioisomers: synthesis, enzymatic evaluation and their binding to glycogen phosphorylase.
Bioorg.Med.Chem., 19, 2011
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3MQF
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