6GY1
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![BU of 6gy1 by Molmil](/molmil-images/mine/6gy1) | rat COMT in complex with inhibitor | 分子名称: | 7-fluoranyl-5-(4-methylphenyl)sulfonyl-quinolin-8-ol, Catechol O-methyltransferase, DIMETHYL SULFOXIDE, ... | 著者 | Schulze, M.-S. | 登録日 | 2018-06-27 | 公開日 | 2018-10-10 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Optimization of 8-Hydroxyquinolines as Inhibitors of Catechol O-Methyltransferase. J. Med. Chem., 61, 2018
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6CJY
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![BU of 6cjy by Molmil](/molmil-images/mine/6cjy) | Crystal Structure of Mnk2-D228G in complex with Inhibitor | 分子名称: | 5-[(7H-purin-6-yl)amino]-1H-isoindol-1-one, MAP kinase-interacting serine/threonine-protein kinase 2, ZINC ION | 著者 | Han, Q. | 登録日 | 2018-02-27 | 公開日 | 2018-05-09 | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | 主引用文献 | Structure-based Design of Pyridone-Aminal eFT508 Targeting Dysregulated Translation by Selective Mitogen-activated Protein Kinase Interacting Kinases 1 and 2 (MNK1/2) Inhibition. J. Med. Chem., 61, 2018
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6CK3
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![BU of 6ck3 by Molmil](/molmil-images/mine/6ck3) | Co-crytsal Structure of MNK2 in Complex With an Inhibitor | 分子名称: | (3R)-3-methyl-5-[(pyrimidin-4-yl)amino]-2,3-dihydro-1H-isoindol-1-one, CHLORIDE ION, MAP kinase-interacting serine/threonine-protein kinase 2, ... | 著者 | Han, Q. | 登録日 | 2018-02-27 | 公開日 | 2018-05-09 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Structure-based Design of Pyridone-Aminal eFT508 Targeting Dysregulated Translation by Selective Mitogen-activated Protein Kinase Interacting Kinases 1 and 2 (MNK1/2) Inhibition. J. Med. Chem., 61, 2018
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6CJW
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![BU of 6cjw by Molmil](/molmil-images/mine/6cjw) | Crystal Structure of Mnk2-D228G in Complex With Inhibitor | 分子名称: | 3-(pyridin-4-yl)imidazo[1,2-b]pyridazine, MAP kinase-interacting serine/threonine-protein kinase 2, ZINC ION | 著者 | Han, Q. | 登録日 | 2018-02-27 | 公開日 | 2018-05-09 | 実験手法 | X-RAY DIFFRACTION (3.38 Å) | 主引用文献 | Structure-based Design of Pyridone-Aminal eFT508 Targeting Dysregulated Translation by Selective Mitogen-activated Protein Kinase Interacting Kinases 1 and 2 (MNK1/2) Inhibition. J. Med. Chem., 61, 2018
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4TW0
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![BU of 4tw0 by Molmil](/molmil-images/mine/4tw0) | Crystal Structure of SCARB2 in Acidic Condition (pH4.8) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Dang, M.H, Wang, X.X, Rao, Z.H. | 登録日 | 2014-06-29 | 公開日 | 2015-07-08 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (3.648 Å) | 主引用文献 | Molecular mechanism of SCARB2-mediated attachment and uncoating of EV71 Protein Cell, 5, 2014
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6HGX
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![BU of 6hgx by Molmil](/molmil-images/mine/6hgx) | Soluble epoxide hydrolase in complex with 1-(4-((4-(tert-butyl)morpholin-2-yl)methoxy)phenyl)-3-cyclohexylurea | 分子名称: | 1-[4-[[(2~{S})-4-~{tert}-butylmorpholin-2-yl]methoxy]phenyl]-3-cyclohexyl-urea, Bifunctional epoxide hydrolase 2, MAGNESIUM ION | 著者 | Kramer, J.S, Pogoryelov, D, Hiesinger, K, Proschak, E. | 登録日 | 2018-08-23 | 公開日 | 2019-07-03 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | 主引用文献 | Computer-Aided Selective Optimization of Side Activities of Talinolol. Acs Med.Chem.Lett., 10, 2019
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6DKW
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5ZZ2
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![BU of 5zz2 by Molmil](/molmil-images/mine/5zz2) | Crystal structure of PDE5 in complex with inhibitor LW1634 | 分子名称: | 3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one, MAGNESIUM ION, SULFATE ION, ... | 著者 | Wu, D, Huang, Y.D, Huang, Y.Y, Luo, H.B. | 登録日 | 2018-05-29 | 公開日 | 2018-09-19 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Optimization of Chromeno[2,3- c]pyrrol-9(2 H)-ones as Highly Potent, Selective, and Orally Bioavailable PDE5 Inhibitors: Structure-Activity Relationship, X-ray Crystal Structure, and Pharmacodynamic Effect on Pulmonary Arterial Hypertension. J. Med. Chem., 61, 2018
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6XDB
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![BU of 6xdb by Molmil](/molmil-images/mine/6xdb) | Crystal structure of IRE1a in complex with G-6904 | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-amino-N-(6-chloro-2-fluoro-3-{[(2-fluorophenyl)sulfonyl]amino}phenyl)-6-(1,3-dimethyl-1H-pyrazol-4-yl)quinazoline-8-carboxamide, Serine/threonine-protein kinase/endoribonuclease IRE1 | 著者 | Wallweber, H.A, Weiru, W. | 登録日 | 2020-06-10 | 公開日 | 2021-04-21 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity. Acs Med.Chem.Lett., 11, 2020
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6XDF
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![BU of 6xdf by Molmil](/molmil-images/mine/6xdf) | Crystal structure of IRE1a in complex with G-4100 | 分子名称: | 4-amino-N-(6-chloro-2-fluoro-3-{[(pyrrolidin-1-yl)sulfonyl]amino}phenyl)quinazoline-8-carboxamide, SODIUM ION, Serine/threonine-protein kinase/endoribonuclease IRE1 | 著者 | Steinbacher, S, Wang, W. | 登録日 | 2020-06-10 | 公開日 | 2021-04-21 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.54 Å) | 主引用文献 | Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity. Acs Med.Chem.Lett., 11, 2020
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6XDD
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![BU of 6xdd by Molmil](/molmil-images/mine/6xdd) | Crystal structure of IRE1 in complex with G-3053 | 分子名称: | 4-[(trans-4-aminocyclohexyl)amino]-N-(6-chloro-3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)thieno[3,2-d]pyrimidine-7-carboxamide, Serine/threonine-protein kinase/endoribonuclease IRE1 | 著者 | Ackerly-Wallweber, H, Wang, W. | 登録日 | 2020-06-10 | 公開日 | 2021-04-21 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity. Acs Med.Chem.Lett., 11, 2020
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4TW2
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![BU of 4tw2 by Molmil](/molmil-images/mine/4tw2) | Crystal Structure of SCARB2 in Neural Condition (pH7.5) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Scavenger receptor class B member 2, ... | 著者 | Dang, M.H, Wang, X.X, Rao, Z.H. | 登録日 | 2014-06-29 | 公開日 | 2015-07-08 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.889 Å) | 主引用文献 | Molecular mechanism of SCARB2-mediated attachment and uncoating of EV71 Protein Cell, 5, 2014
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6EIV
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![BU of 6eiv by Molmil](/molmil-images/mine/6eiv) | DYRK1A in complex with JWD-065 | 分子名称: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}-[3-[[4-azanyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide | 著者 | Rothweiler, U. | 登録日 | 2017-09-19 | 公開日 | 2018-08-29 | 最終更新日 | 2018-09-26 | 実験手法 | X-RAY DIFFRACTION (2.68 Å) | 主引用文献 | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors. J. Med. Chem., 61, 2018
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5PGU
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6EIQ
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![BU of 6eiq by Molmil](/molmil-images/mine/6eiq) | DYRK1A in complex with XMD14-124 | 分子名称: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, [4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]-phenyl-methanone | 著者 | Rothweiler, U. | 登録日 | 2017-09-19 | 公開日 | 2018-08-29 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors. J. Med. Chem., 61, 2018
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5HOX
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![BU of 5hox by Molmil](/molmil-images/mine/5hox) | X-ray crystallographic structure of an A-beta 17_36 beta-hairpin. Synchrotron data set. (LVFFAEDCGSNKCAII(SAR)LMV). | 分子名称: | Amyloid beta A4 protein, O-(O-(2-AMINOPROPYL)-O'-(2-METHOXYETHYL)POLYPROPYLENE GLYCOL 500) | 著者 | Kreutzer, A.G, Nowick, J.S, Spencer, R.K. | 登録日 | 2016-01-19 | 公開日 | 2016-03-23 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | X-ray Crystallographic Structures of a Trimer, Dodecamer, and Annular Pore Formed by an A beta 17-36 beta-Hairpin. J.Am.Chem.Soc., 138, 2016
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6EIS
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![BU of 6eis by Molmil](/molmil-images/mine/6eis) | DYRK1A in complex with JWC-055 | 分子名称: | 1-[4-fluoranyl-2-(trifluoromethyl)phenyl]-9-(1~{H}-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 著者 | Rothweiler, U. | 登録日 | 2017-09-19 | 公開日 | 2018-08-29 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | 主引用文献 | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors. J. Med. Chem., 61, 2018
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6EIL
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![BU of 6eil by Molmil](/molmil-images/mine/6eil) | DYRK1A in complex with XMD8-49 | 分子名称: | DYRK1A, [3-azanyl-6-(5-azanyl-2-methoxy-phenyl)pyrazin-2-yl]-pyridin-3-yl-methanone | 著者 | Rothweiler, U. | 登録日 | 2017-09-19 | 公開日 | 2018-08-29 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.465 Å) | 主引用文献 | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors. J. Med. Chem., 61, 2018
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6EIJ
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![BU of 6eij by Molmil](/molmil-images/mine/6eij) | DYRK1A in complex with HG-8-60-1 | 分子名称: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}-[5-[3-(2-morpholin-4-ylethylcarbamoylamino)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide | 著者 | Rothweiler, U. | 登録日 | 2017-09-19 | 公開日 | 2018-08-29 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.42 Å) | 主引用文献 | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors. J. Med. Chem., 61, 2018
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6EIF
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![BU of 6eif by Molmil](/molmil-images/mine/6eif) | DYRK1A in complex with XMD7-117 | 分子名称: | 4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 著者 | Rothweiler, U. | 登録日 | 2017-09-19 | 公開日 | 2018-08-29 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | 主引用文献 | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors. J. Med. Chem., 61, 2018
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5PGW
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![BU of 5pgw by Molmil](/molmil-images/mine/5pgw) | CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-[(1R,3S,5R,7S)-2-[4-(4-FLUOROPHENYL)PHENYL]-6-HYDROXYADAMANTAN-2-YL]-1-(3- HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE | 分子名称: | 2-[(1R,3S,5R,7S)-2-[4-(4-FLUOROPHENYL)PHENYL]-6-HYDROXYADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Sheriff, S. | 登録日 | 2017-02-06 | 公開日 | 2017-11-01 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | 主引用文献 | Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone [BMS-816336], an Orally Active Novel Selective 11 beta-Hydroxysteroid Dehydrogenase Type 1 Inhibitor. J. Med. Chem., 60, 2017
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2L6L
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![BU of 2l6l by Molmil](/molmil-images/mine/2l6l) | Solution structure of human J-protein co-chaperone, Dph4 | 分子名称: | DnaJ homolog subfamily C member 24, ZINC ION | 著者 | Thakur, A, Chitoor, B.S, Atreya, H.S, Silva, P.D. | 登録日 | 2010-11-23 | 公開日 | 2011-12-07 | 最終更新日 | 2024-05-01 | 実験手法 | SOLUTION NMR | 主引用文献 | Structure and mechanistic insights into novel iron-mediated moonlighting functions of human J-protein cochaperone, Dph4. J.Biol.Chem., 287, 2012
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6ACB
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![BU of 6acb by Molmil](/molmil-images/mine/6acb) | Crystal structure of PDE5 in complex with inhibitor LW1805 | 分子名称: | 3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one, MAGNESIUM ION, SULFATE ION, ... | 著者 | Wu, D, Huang, Y.D, Huang, Y.Y, Luo, H.B. | 登録日 | 2018-07-26 | 公開日 | 2018-09-19 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Optimization of Chromeno[2,3- c]pyrrol-9(2 H)-ones as Highly Potent, Selective, and Orally Bioavailable PDE5 Inhibitors: Structure-Activity Relationship, X-ray Crystal Structure, and Pharmacodynamic Effect on Pulmonary Arterial Hypertension. J. Med. Chem., 61, 2018
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5PGV
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![BU of 5pgv by Molmil](/molmil-images/mine/5pgv) | CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 1-(3-HYDROXYAZETIDIN-1-YL)-2-[(2S,5R)-2-(4-FLUOROPHENYL)-5-METHOXYADAMANTAN-2-YL]ETHAN-1-ONE | 分子名称: | 1-(3-HYDROXYAZETIDIN-1-YL)-2-[(2S,5R)-2-(4-FLUOROPHENYL)-5-METHOXYADAMANTAN-2-YL]ETHAN-1-ONE, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Sheriff, S. | 登録日 | 2017-02-06 | 公開日 | 2017-11-01 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone [BMS-816336], an Orally Active Novel Selective 11 beta-Hydroxysteroid Dehydrogenase Type 1 Inhibitor. J. Med. Chem., 60, 2017
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6B0F
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![BU of 6b0f by Molmil](/molmil-images/mine/6b0f) | |