5U6I
| Discovery of MLi-2, an Orally Available and Selective LRRK2 Inhibitor that Reduces Brain Kinase Activity | 分子名称: | 3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole, Mitogen-activated protein kinase 1, SULFATE ION | 著者 | Scott, J.D, DeMong, D.E, Fell, M.J, Mirescu, C, Basu, K, Greshock, T.J, Morrow, J.A, Xiao, L, Hruza, A, Harris, J, Tiscia, H.E, Chang, R.K, Embrey, M.W, McCauley, J.A, Li, W, Lin, S, Liu, H, Dai, X, Baptista, M, Agnihotri, G, Columbus, J, Mei, H, Poirier, M, Zhou, X, Lin, Y, Yin, Z, Sanders, J.M, Drolet, R.E, Kern, J.T, Kennedy, M.E, Parker, E.M, Stamford, A.W, Nargund, R, Miller, M.W. | 登録日 | 2016-12-08 | 公開日 | 2017-03-15 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Discovery of a 3-(4-Pyrimidinyl) Indazole (MLi-2), an Orally Available and Selective Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitor that Reduces Brain Kinase Activity. J. Med. Chem., 60, 2017
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5EGM
| Development of a novel tricyclic class of potent and selective FIXa inhibitors | 分子名称: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 2-chloranyl-~{N}-[(7~{S})-2-methyl-7-phenyl-10-(1~{H}-1,2,3,4-tetrazol-5-yl)-8,9-dihydro-6~{H}-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide, Coagulation factor IX, ... | 著者 | Meng, D, Andre, P, Bateman, T.J, Berger, R, Chen, Y, Desai, K, Dewnani, S, Ellsworth, K, Feng, D, Geissler, W.M, Guo, L, Hruza, A, Jian, T, Li, H, Parker, D.L, Reichert, P, Sherer, E.C, Smith, C.J, Sonatore, L.M, Tschirret-Guth, R, Wu, J, Xu, J, Zhang, T, Campeau, L, Orr, R, Poirier, M, McCabe-Dunn, j, Araki, K, Nishimura, T, Sakurada, I, Hirabayashi, T, Wood, H.B. | 登録日 | 2015-10-27 | 公開日 | 2015-11-18 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.841 Å) | 主引用文献 | Development of a novel tricyclic class of potent and selective FIXa inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
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4JTY
| Crystal structure of HCV NS5B polymerase with COMPOUND 2 | 分子名称: | 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-2-(trifluoromethyl)benzamide, GLYCEROL, Genome polyprotein, ... | 著者 | Coulombe, R. | 登録日 | 2013-03-24 | 公開日 | 2013-07-03 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency. J.Med.Chem., 57, 2014
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4JU2
| Crystal structure of hcv ns5b polymerase in complex with compound 12 | 分子名称: | 6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one, GLYCEROL, Genome polyprotein, ... | 著者 | Coulombe, R. | 登録日 | 2013-03-24 | 公開日 | 2013-07-03 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency. J.Med.Chem., 57, 2014
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4JTW
| Crystal structure of HCV NS5B polymerase in complex with coupound 1 | 分子名称: | 1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy]quinazolin-4(1H)-one, GLYCEROL, Genome polyprotein, ... | 著者 | Coulombe, R. | 登録日 | 2013-03-24 | 公開日 | 2013-07-10 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency. J.Med.Chem., 57, 2014
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4JU1
| Crystal structure of hcv ns5b polymerase in complex with compound 6 | 分子名称: | 6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one, GLYCEROL, Genome polyprotein, ... | 著者 | Coulombe, R. | 登録日 | 2013-03-24 | 公開日 | 2013-07-03 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency. J.Med.Chem., 57, 2014
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4JTZ
| Crystal structure of hcv ns5b polymerase in complex with compound 4 | 分子名称: | 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzamide, GLYCEROL, Genome polyprotein, ... | 著者 | Coulombe, R. | 登録日 | 2013-03-24 | 公開日 | 2013-07-03 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency. J.Med.Chem., 57, 2014
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6TL2
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3MWW
| Crystal structure of HCV NS5B polymerase | 分子名称: | 1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-furan-3-yl-1H-indole-6-carboxylic acid, Genome polyprotein, SULFATE ION | 著者 | Coulombe, R. | 登録日 | 2010-05-06 | 公開日 | 2010-10-27 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Importance of ligand bioactive conformation in the discovery of potent indole-diamide inhibitors of the hepatitis C virus NS5B. J.Am.Chem.Soc., 132, 2010
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3MWV
| Crystal structure of HCV NS5B polymerase | 分子名称: | Genome polyprotein | 著者 | Coulombe, R. | 登録日 | 2010-05-06 | 公開日 | 2010-10-27 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Importance of ligand bioactive conformation in the discovery of potent indole-diamide inhibitors of the hepatitis C virus NS5B. J.Am.Chem.Soc., 132, 2010
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4JJU
| Crystal structure of HCV NS5B polymerase in complex with COMPOUND 29 | 分子名称: | 1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one, GLYCEROL, Genome polyprotein, ... | 著者 | Coulombe, R. | 登録日 | 2013-03-08 | 公開日 | 2013-06-12 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | 主引用文献 | Structure-based design of novel HCV NS5B thumb pocket 2 allosteric inhibitors with submicromolar gt1 replicon potency: Discovery of a quinazolinone chemotype. Bioorg.Med.Chem.Lett., 23, 2013
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4JJS
| Crystal structure of HCV NS5B polymerase in complex with COMPOUND 2 | 分子名称: | 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-[2-(trifluoromethyl)phenoxy]benzoic acid, Genome polyprotein, MAGNESIUM ION | 著者 | Coulombe, R. | 登録日 | 2013-03-08 | 公開日 | 2013-06-12 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structure-based design of novel HCV NS5B thumb pocket 2 allosteric inhibitors with submicromolar gt1 replicon potency: Discovery of a quinazolinone chemotype. Bioorg.Med.Chem.Lett., 23, 2013
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