3CDE
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![BU of 3cde by Molmil](/molmil-images/mine/3cde) | Crystal structure of HCV NS5B polymerase with a novel Pyridazinone inhibitor | 分子名称: | N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-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 | 2008-02-26 | 公開日 | 2009-03-03 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda(6)-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 3: Further optimization of the 2-, 6-, and 7'-substituents and initial pharmacokinetic assessments. Bioorg.Med.Chem.Lett., 18, 2008
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3D5M
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![BU of 3d5m by Molmil](/molmil-images/mine/3d5m) | Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor | 分子名称: | N-({3-[(5S)-5-tert-butyl-1-(3-chloro-4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzis othiazol-7-yl}methyl)methanesulfonamide, RNA-directed RNA polymerase | 著者 | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | 登録日 | 2008-05-16 | 公開日 | 2009-05-19 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structure-based design, synthesis, and biological evaluation of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase. Bioorg.Med.Chem.Lett., 18, 2008
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3GYN
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![BU of 3gyn by Molmil](/molmil-images/mine/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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3H2L
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![BU of 3h2l by Molmil](/molmil-images/mine/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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3IGV
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![BU of 3igv by Molmil](/molmil-images/mine/3igv) | Crystal structure of HCV NS5B polymerase with a novel monocyclic dihydro-pyridinone inhibitor | 分子名称: | N-{3-[(6S)-6-ethyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-2H-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 | 2009-07-28 | 公開日 | 2009-12-08 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.6 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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3BR9
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![BU of 3br9 by Molmil](/molmil-images/mine/3br9) | Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor | 分子名称: | (2R)-2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)propanamide, RNA-directed RNA polymerase | 著者 | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | 登録日 | 2007-12-21 | 公開日 | 2008-12-23 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 1: exploration of 7'-substitution of benzothiadiazine. Bioorg.Med.Chem.Lett., 18, 2008
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3BSC
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![BU of 3bsc by Molmil](/molmil-images/mine/3bsc) | Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor | 分子名称: | 5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one, RNA-directed RNA polymerase | 著者 | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | 登録日 | 2007-12-23 | 公開日 | 2008-12-23 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 1: exploration of 7'-substitution of benzothiadiazine. Bioorg.Med.Chem.Lett., 18, 2008
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3BSA
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![BU of 3bsa by Molmil](/molmil-images/mine/3bsa) | Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor | 分子名称: | 2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)acetamide, RNA-directed RNA polymerase | 著者 | Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R. | 登録日 | 2007-12-23 | 公開日 | 2008-12-23 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 1: exploration of 7'-substitution of benzothiadiazine. Bioorg.Med.Chem.Lett., 18, 2008
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3E51
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![BU of 3e51 by Molmil](/molmil-images/mine/3e51) | Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor | 分子名称: | N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-pyrrolidin-1-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, RNA-directed RNA polymerase | 著者 | Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R. | 登録日 | 2008-08-12 | 公開日 | 2009-08-18 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda(6)-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 5: Exploration of pyridazinones containing 6-amino-substituents. Bioorg.Med.Chem.Lett., 18, 2008
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3CVK
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![BU of 3cvk by Molmil](/molmil-images/mine/3cvk) | Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor | 分子名称: | N-{3-[1-(3,3-Dimethyl-butyl)-4-hydroxy-2-oxo-1,2,4a,5,6,7-hexahydro-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1,2-dihydro -1lambda6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide, RNA-directed RNA polymerase | 著者 | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | 登録日 | 2008-04-18 | 公開日 | 2009-04-21 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | 主引用文献 | Hexahydro-pyrrolo- and hexahydro-1H-pyrido[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg.Med.Chem.Lett., 18, 2008
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3D28
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![BU of 3d28 by Molmil](/molmil-images/mine/3d28) | Crystal structure of hcv ns5b polymerase with a novel benzisothiazole inhibitor | 分子名称: | (5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one, RNA-directed RNA polymerase | 著者 | Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R. | 登録日 | 2008-05-07 | 公開日 | 2009-05-19 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structure-based design, synthesis, and biological evaluation of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase. Bioorg.Med.Chem.Lett., 18, 2008
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3CWJ
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![BU of 3cwj by Molmil](/molmil-images/mine/3cwj) | Crystal structure of hcv ns5b polymerase with a novel pyridazinone inhibitor | 分子名称: | N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,4-benzothiazin-7-yl}methanesulfonamide, RNA-DIRECTED RNA POLYMERASE | 著者 | Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R. | 登録日 | 2008-04-21 | 公開日 | 2009-04-21 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | 4-(1,1-Dioxo-1,4-dihydro-1lambda6-benzo[1,4]thiazin-3-yl)-5-hydroxy-2H-pyridazin-3-ones as potent inhibitors of HCV NS5B polymerase Bioorg.Med.Chem.Lett., 18, 2008
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3CO9
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![BU of 3co9 by Molmil](/molmil-images/mine/3co9) | Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor | 分子名称: | N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7 -yl}methanesulfonamide, RNA-directed RNA polymerase | 著者 | Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R. | 登録日 | 2008-03-27 | 公開日 | 2009-02-10 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Pyrrolo[1,2-b]pyridazin-2-ones as potent inhibitors of HCV NS5B polymerase. Bioorg.Med.Chem.Lett., 18, 2008
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1U7T
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![BU of 1u7t by Molmil](/molmil-images/mine/1u7t) | Crystal Structure of ABAD/HSD10 with a Bound Inhibitor | 分子名称: | 1-AZEPAN-1-YL-2-PHENYL-2-(4-THIOXO-1,4-DIHYDRO-PYRAZOLO[3,4-D]PYRIMIDIN-5-YL)ETHANONE ADDUCT, 3-hydroxyacyl-CoA dehydrogenase type II, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | 著者 | Kissinger, C.R, Rejto, P.A, Pelletier, L.A, Showalter, R.E, Villafranca, J.E. | 登録日 | 2004-08-04 | 公開日 | 2004-10-05 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Crystal structure of human ABAD/HSD10 with a bound inhibitor: implications for design of Alzheimer's disease therapeutics J.Mol.Biol., 342, 2004
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1VR2
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![BU of 1vr2 by Molmil](/molmil-images/mine/1vr2) | HUMAN VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 2 (KDR) KINASE DOMAIN | 分子名称: | PROTEIN (VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR KINASE) | 著者 | Mctigue, M, Wickersham, J, Pinko, C, Showalter, R, Parast, C, Tempczyk-Russell, A, Gehring, M, Mroczkowski, B, Kan, C, Villafranca, J, Appelt, K. | 登録日 | 1998-12-03 | 公開日 | 2000-03-15 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Crystal structure of the kinase domain of human vascular endothelial growth factor receptor 2: a key enzyme in angiogenesis. Structure Fold.Des., 7, 1999
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1AUI
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![BU of 1aui by Molmil](/molmil-images/mine/1aui) | HUMAN CALCINEURIN HETERODIMER | 分子名称: | CALCIUM ION, FE (III) ION, SERINE/THREONINE PHOSPHATASE 2B, ... | 著者 | Kissinger, C.R, Parge, H.E, Knighton, D.R, Pelletier, L.A, Lewis, C.T, Tempczyk, A, Villafranca, J.E. | 登録日 | 1997-08-27 | 公開日 | 1997-12-03 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Crystal structures of human calcineurin and the human FKBP12-FK506-calcineurin complex. Nature, 378, 1995
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3LL8
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![BU of 3ll8 by Molmil](/molmil-images/mine/3ll8) | |
2P6B
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![BU of 2p6b by Molmil](/molmil-images/mine/2p6b) | Crystal Structure of Human Calcineurin in Complex with PVIVIT Peptide | 分子名称: | CALCIUM ION, Calcineurin subunit B isoform 1, Calmodulin-dependent calcineurin A subunit alpha isoform, ... | 著者 | Li, H, Zhang, L, Rao, A, Harrison, S.C, Hogan, P.G. | 登録日 | 2007-03-16 | 公開日 | 2007-06-05 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structure of calcineurin in complex with PVIVIT peptide: Portrait of a low-affinity signalling interaction J.Mol.Biol., 369, 2007
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