7F1D
 
 | | Crystal Structure of BACE1 in complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-2H,3H-[1,4]dioxino[2,3-c]pyridine-7-carboxamide | | 分子名称: | Beta-secretase 1, IODIDE ION, N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide | | 著者 | Ueno, T, Matsuoka, E, Asada, N, Yamamoto, S, Kanegawa, N, Ito, M, Ito, H, Moechars, D, Rombouts, F.J.R, Gijsen, H.J.M, Kusakabe, K.I. | | 登録日 | 2021-06-09 | | 公開日 | 2022-02-23 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Discovery of Extremely Selective Fused Pyridine-Derived beta-Site Amyloid Precursor Protein-Cleaving Enzyme (BACE1) Inhibitors with High In Vivo Efficacy through 10s Loop Interactions.
J.Med.Chem., 64, 2021
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5XZH
 | | Vitamin D receptor with a synthetic ligand ADRO2 | | 分子名称: | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-(1-adamantyl)-6-oxidanyl-hex-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | | 著者 | Otero, R, Numoto, N, Ikura, T, Yamada, S, Mourino, A, Makishima, M, Ito, N. | | 登録日 | 2017-07-12 | | 公開日 | 2018-07-25 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | 25 S-Adamantyl-23-yne-26,27-dinor-1 alpha ,25-dihydroxyvitamin D3: Synthesis, Tissue Selective Biological Activities, and X-ray Crystal Structural Analysis of Its Vitamin D Receptor Complex.
J. Med. Chem., 61, 2018
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7UYA
 | | Inhibitor bound VIM1 | | 分子名称: | (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | | 著者 | Fischmann, T.O, Scapin, G. | | 登録日 | 2022-05-06 | | 公開日 | 2023-05-24 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.01 Å) | | 主引用文献 | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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7UYD
 | | Inhibitor bound VIM1 | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ... | | 著者 | Fischmann, T.O, Scapin, G. | | 登録日 | 2022-05-06 | | 公開日 | 2023-05-24 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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7UYB
 | | Inhibitor bound VIM1 | | 分子名称: | (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | | 著者 | Fischmann, T.O, Scapin, G. | | 登録日 | 2022-05-06 | | 公開日 | 2023-05-24 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.11 Å) | | 主引用文献 | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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7UYC
 | | Inhibitor bound VIM1 | | 分子名称: | (2P)-4'-(piperidin-4-yl)-4-[(piperidin-4-yl)methyl]-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, MAGNESIUM ION, ... | | 著者 | Fischmann, T.O, Scapin, G. | | 登録日 | 2022-05-06 | | 公開日 | 2023-05-24 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.02 Å) | | 主引用文献 | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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4XX9
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9FBY
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9FBX
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5D10
 | | Kinase domain of cSrc in complex with RL236 | | 分子名称: | N-[4-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide, Proto-oncogene tyrosine-protein kinase Src | | 著者 | Becker, C, Mayer-Wrangowski, S.C, Julian, E, Rauh, D. | | 登録日 | 2015-08-03 | | 公開日 | 2015-09-02 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Targeting Drug Resistance in EGFR with Covalent Inhibitors: A Structure-Based Design Approach.
J.Med.Chem., 58, 2015
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5D12
 | | Kinase domain of cSrc in complex with RL40 | | 分子名称: | N-[2-phenyl-4-(1H-pyrazol-3-ylamino)quinazolin-7-yl]prop-2-enamide, Proto-oncogene tyrosine-protein kinase Src | | 著者 | Becker, C, Richters, A, Engel, J, Rauh, D. | | 登録日 | 2015-08-03 | | 公開日 | 2015-09-09 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Targeting Drug Resistance in EGFR with Covalent Inhibitors: A Structure-Based Design Approach.
J.Med.Chem., 58, 2015
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4Z7P
 | | X-ray structure of racemic ShK Q16K toxin | | 分子名称: | Potassium channel toxin kappa-stichotoxin-She1a, SULFATE ION | | 著者 | Sickmier, E.A. | | 登録日 | 2015-04-07 | | 公開日 | 2015-09-09 | | 最終更新日 | 2015-09-23 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Pharmaceutical Optimization of Peptide Toxins for Ion Channel Targets: Potent, Selective, and Long-Lived Antagonists of Kv1.3.
J.Med.Chem., 58, 2015
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6LVL
 | | Crystal structure of FGFR2 in complex with 1,3,5-triazine derivative | | 分子名称: | Fibroblast growth factor receptor 2, N-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide, SULFATE ION | | 著者 | Echizen, Y, Tateishi, Y, Amano, Y. | | 登録日 | 2020-02-04 | | 公開日 | 2020-04-08 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.98 Å) | | 主引用文献 | Structure-based drug design of 1,3,5-triazine and pyrimidine derivatives as novel FGFR3 inhibitors with high selectivity over VEGFR2.
Bioorg.Med.Chem., 28, 2020
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4ZY4
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6LVK
 | | Crystal structure of FGFR2 in complex with 1,3,5-triazine derivative | | 分子名称: | Fibroblast growth factor receptor 2, N-ethyl-2-[[4-[[4-(4-methylpiperazin-1-yl)-3-(2-morpholin-4-ylethoxy)phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide, SULFATE ION | | 著者 | Echizen, Y, Amano, Y, Tateishi, Y. | | 登録日 | 2020-02-04 | | 公開日 | 2020-04-08 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | | 主引用文献 | Structure-based drug design of 1,3,5-triazine and pyrimidine derivatives as novel FGFR3 inhibitors with high selectivity over VEGFR2.
Bioorg.Med.Chem., 28, 2020
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5D11
 | | Kinase domain of cSrc in complex with RL235 | | 分子名称: | GLYCEROL, N-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide, Proto-oncogene tyrosine-protein kinase Src | | 著者 | Becker, C, Gruetter, C, Engel, J, Rauh, D. | | 登録日 | 2015-08-03 | | 公開日 | 2015-09-09 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Targeting Drug Resistance in EGFR with Covalent Inhibitors: A Structure-Based Design Approach.
J.Med.Chem., 58, 2015
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5A7P
 | | Crystal structure of human JMJD2A in complex with compound 36 | | 分子名称: | 1,2-ETHANEDIOL, 2-[5-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ... | | 著者 | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | | 登録日 | 2015-07-09 | | 公開日 | 2016-01-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | | 主引用文献 | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
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5A80
 | | Crystal structure of human JMJD2A in complex with compound 40 | | 分子名称: | 1,2-ETHANEDIOL, 2-[5-[2-(3-methoxyphenyl)ethanoylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, LYSINE-SPECIFIC DEMETHYLASE 4A, ... | | 著者 | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | | 登録日 | 2015-07-11 | | 公開日 | 2016-01-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | | 主引用文献 | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
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5EGS
 | | Human PRMT6 with bound fragment-type inhibitor | | 分子名称: | 2-[4-(phenylmethyl)piperidin-1-yl]ethanamine, Protein arginine N-methyltransferase 6, S-ADENOSYL-L-HOMOCYSTEINE | | 著者 | Steuber, H, Egner, U, Kania, J, Wu, H, Brown, P.J. | | 登録日 | 2015-10-27 | | 公開日 | 2016-02-03 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Discovery of a Potent Class I Protein Arginine Methyltransferase Fragment Inhibitor.
J.Med.Chem., 59, 2016
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3RLW
 | | Human Thrombin in complex with MI328 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | | 著者 | Biela, A, Heine, A, Klebe, G. | | 登録日 | 2011-04-20 | | 公開日 | 2012-04-25 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
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4ZY6
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4ZY5
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5A7Q
 | | Crystal structure of human JMJD2A in complex with compound 30 | | 分子名称: | 1,2-ETHANEDIOL, 2-(5-azanyl-2-oxidanyl-phenyl)pyridine-4-carboxylic acid, CHLORIDE ION, ... | | 著者 | Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Dixon-Clarke, S, MacKenzie, A, Nowak, R, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | | 登録日 | 2015-07-09 | | 公開日 | 2016-01-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
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5A7N
 | | Crystal structure of human JMJD2A in complex with compound 43 | | 分子名称: | 1,2-ETHANEDIOL, 2-(5-cyano-2-oxidanyl-phenyl)pyridine-4-carboxylic acid, LYSINE-SPECIFIC DEMETHYLASE 4A, ... | | 著者 | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Williams, E, Riesebos, E, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | | 登録日 | 2015-07-09 | | 公開日 | 2016-01-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | | 主引用文献 | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors.
J.Med.Chem., 59, 2016
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3RMO
 | | Human Thrombin in complex with MI004 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin variant-2, ... | | 著者 | Biela, A, Heine, A, Klebe, G. | | 登録日 | 2011-04-21 | | 公開日 | 2012-04-25 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Ligand binding stepwise disrupts water network in thrombin: enthalpic and entropic changes reveal classical hydrophobic effect
J.Med.Chem., 55, 2012
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