5FNU
| Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | 分子名称: | (3S)-3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(4-methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)phenyl)propanoic acid, CHLORIDE ION, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | 著者 | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | 登録日 | 2015-11-16 | 公開日 | 2016-04-13 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery. J.Med.Chem., 59, 2016
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6QEJ
| CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR Thiophene-2-sulfonic acid (4-fluoro-benzyl)-(4H-[1,2,4]triazol-3-ylmethyl)-amide | 分子名称: | 1,2-ETHANEDIOL, MANGANESE (II) ION, Methionine aminopeptidase 2, ... | 著者 | Musil, D, Heinrich, T, Lehmann, M. | 登録日 | 2019-01-07 | 公開日 | 2019-05-01 | 最終更新日 | 2019-06-05 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors. J.Med.Chem., 62, 2019
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6QED
| CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX; WITH AN INHIBITOR (S)-3-Hydroxy-2-oxo-1-(2-oxo-1,2,3,4-tetrahydro-quinolin-6-yl)-pyrrolidine-3-carboxylic acid 3-chloro-5-fluoro-benzylamide | 分子名称: | (3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | 著者 | Musil, D, Heinrich, T, Lehmann, M. | 登録日 | 2019-01-07 | 公開日 | 2019-05-01 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors. J.Med.Chem., 62, 2019
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6XHO
| Covalent complex of SARS-CoV main protease with ethyl (4R)-4-({N-[(4-methoxy-1H-indol-2-yl)carbonyl]-L-leucyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate | 分子名称: | 1,2-ETHANEDIOL, 3C-like proteinase, ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | 著者 | Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E. | 登録日 | 2020-06-19 | 公開日 | 2020-07-08 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.446 Å) | 主引用文献 | Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19. J.Med.Chem., 63, 2020
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6QEF
| CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR (S)-3-Hydroxy-2-oxo-1-phenyl-pyrrolidine-3-carboxylic acid 3-chloro-5-fluoro-benzylamide | 分子名称: | (3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-phenyl-pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, GLYCEROL, ... | 著者 | Musil, D, Heinrich, T, Lehmann, M. | 登録日 | 2019-01-07 | 公開日 | 2019-05-01 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors. J.Med.Chem., 62, 2019
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5FNT
| Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | 分子名称: | (3S)-3-{4-Chloro-3-[(N-methylbenzenesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)propanoic acid, CHLORIDE ION, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | 著者 | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | 登録日 | 2015-11-16 | 公開日 | 2016-04-13 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery. J.Med.Chem., 59, 2016
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5FZJ
| Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | 分子名称: | 2,6-DIMETHYL-4H-PYRANO[3,4-D][1,3]OXAZOL-4-ONE, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | 著者 | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | 登録日 | 2016-03-14 | 公開日 | 2016-04-13 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery. J.Med.Chem., 59, 2016
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7O2F
| Crystal structure of the human METTL3-METTL14 complex bound to Compound 22 (UZH2) | 分子名称: | 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-bis(fluoranyl)phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | 著者 | Bedi, R.K, Dolbois, A, Caflisch, A. | 登録日 | 2021-03-30 | 公開日 | 2021-09-01 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors. J.Med.Chem., 64, 2021
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7O2E
| Crystal structure of the human METTL3-METTL14 complex bound to Compound 21 (ADO_AD_089) | 分子名称: | 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-fluoranyl-phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | 著者 | Bedi, R.K, Dolbois, A, Caflisch, A. | 登録日 | 2021-03-30 | 公開日 | 2021-09-01 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors. J.Med.Chem., 64, 2021
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7O09
| Crystal structure of the human METTL3-METTL14 complex bound to Compound 7 (ADO_AC_074) | 分子名称: | 6-[4-[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-N-(phenylmethyl)pyrimidin-4-amine, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | 著者 | Bedi, R.K, Dolbois, A, Caflisch, A. | 登録日 | 2021-03-25 | 公開日 | 2021-09-01 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors. J.Med.Chem., 64, 2021
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7O08
| Crystal structure of the human METTL3-METTL14 complex bound to Compound 5 (ADO_AB_075) | 分子名称: | 4-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridin-3-yl]amino]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-4-ol, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | 著者 | Bedi, R.K, Dolbois, A, Caflisch, A. | 登録日 | 2021-03-25 | 公開日 | 2021-09-01 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors. J.Med.Chem., 64, 2021
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7O29
| Crystal structure of the human METTL3-METTL14 complex bound to Compound 20 (ADO_AD_044) | 分子名称: | 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-fluoranyl-phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | 著者 | Bedi, R.K, Dolbois, A, Caflisch, A. | 登録日 | 2021-03-30 | 公開日 | 2021-09-01 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | 1,4,9-Triazaspiro[5.5]undecan-2-one Derivatives as Potent and Selective METTL3 Inhibitors. J.Med.Chem., 64, 2021
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6XHL
| Covalent complex of SARS-CoV main protease with N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | 分子名称: | 3C-like proteinase, N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | 著者 | Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E. | 登録日 | 2020-06-19 | 公開日 | 2020-07-08 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.471 Å) | 主引用文献 | Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19. J.Med.Chem., 63, 2020
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5HX6
| Crystal structure of RIP1 kinase with a benzo[b][1,4]oxazepin-4-one | 分子名称: | 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | 著者 | Campobasso, N, Ward, P. | 登録日 | 2016-01-29 | 公開日 | 2016-03-02 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.23 Å) | 主引用文献 | DNA-Encoded Library Screening Identifies Benzo[b][1,4]oxazepin-4-ones as Highly Potent and Monoselective Receptor Interacting Protein 1 Kinase Inhibitors. J.Med.Chem., 59, 2016
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5AHG
| Thrombin in complex with ((4-chlorophenyl)sulfamoyl))diemethylamine | 分子名称: | ((4-Chlorophenyl)sulfamoyl))dimethylamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Ruehmann, E, Heine, A, Klebe, G. | 登録日 | 2015-02-06 | 公開日 | 2015-08-26 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | 主引用文献 | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
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6RNA
| RIP2 Kinase Catalytic Domain complex with 2({4[(1,3benzothiazol5yl)amino]6(2methylpropane2sulfonyl)quinazolin7yl}oxy)ethan1ol | 分子名称: | 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol, Receptor-interacting serine/threonine-protein kinase 2 | 著者 | Convery, M.A, Haile, P.A. | 登録日 | 2019-05-08 | 公開日 | 2019-07-17 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.62 Å) | 主引用文献 | Discovery of a First-in-Class Receptor Interacting Protein 2 (RIP2) Kinase Specific Clinical Candidate, 2-((4-(Benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethyl Dihydrogen Phosphate, for the Treatment of Inflammatory Diseases. J.Med.Chem., 62, 2019
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6XER
| Tubulin-RB3_SLD in complex with colchicine | 分子名称: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | 著者 | White, S.W, Yun, M. | 登録日 | 2020-06-13 | 公開日 | 2021-08-25 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Design, Synthesis, and Biological Evaluation of Stable Colchicine-Binding Site Tubulin Inhibitors 6-Aryl-2-benzoyl-pyridines as Potential Anticancer Agents. J.Med.Chem., 64, 2021
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6XET
| Tubulin-RB3_SLD in complex with compound 60c | 分子名称: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | 著者 | White, S.W, Yun, M. | 登録日 | 2020-06-13 | 公開日 | 2021-08-25 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Design, Synthesis, and Biological Evaluation of Stable Colchicine-Binding Site Tubulin Inhibitors 6-Aryl-2-benzoyl-pyridines as Potential Anticancer Agents. J.Med.Chem., 64, 2021
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6XES
| Tubulin-RB3_SLD in complex with compound 40a | 分子名称: | DIMETHYL SULFOXIDE, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | 著者 | White, S.W, Yun, M. | 登録日 | 2020-06-13 | 公開日 | 2021-08-25 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | 主引用文献 | Design, Synthesis, and Biological Evaluation of Stable Colchicine-Binding Site Tubulin Inhibitors 6-Aryl-2-benzoyl-pyridines as Potential Anticancer Agents. J.Med.Chem., 64, 2021
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5CJ6
| Crystal Structure of a Selective Androgen Receptor Modulator Bound to the Ligand Binding Domain of the Human Androgen Receptor | 分子名称: | 2-chloro-4-{[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino}-3-methylbenzonitrile, Androgen receptor, small peptide | 著者 | Luz, J.G, Saeed, A, Wang, Y. | 登録日 | 2015-07-14 | 公開日 | 2016-01-06 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | 主引用文献 | 2-Chloro-4-[[(1R,2R)-2-hydroxy-2-methyl-cyclopentyl]amino]-3-methyl-benzonitrile: A Transdermal Selective Androgen Receptor Modulator (SARM) for Muscle Atrophy. J.Med.Chem., 59, 2016
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4RHT
| Crystal structures of Mycobacterium tuberculosis 6-oxopurine phosphoribosyltransferase which is a potential target for drug development against this disease | 分子名称: | GUANOSINE-5'-MONOPHOSPHATE, Hypoxanthine-guanine phosphoribosyltransferase Hpt, MAGNESIUM ION, ... | 著者 | Eng, W.S, Hockova, D, Spacek, P, West, N.P, Woods, K, Naesens, L.M.J, Keough, D.T, Guddat, L.W. | 登録日 | 2014-10-03 | 公開日 | 2015-05-20 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.7633 Å) | 主引用文献 | First Crystal Structures of Mycobacterium tuberculosis 6-Oxopurine Phosphoribosyltransferase: Complexes with GMP and Pyrophosphate and with Acyclic Nucleoside Phosphonates Whose Prodrugs Have Antituberculosis Activity. J.Med.Chem., 58, 2015
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4RHY
| Crystal structures of Mycobacterium tuberculosis 6-oxopurine phosphoribosyltransferase which is a potential target for drug development against this disease | 分子名称: | Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION, [2-({2-[bis(2-phosphonoethyl)amino]ethyl}[2-(6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl]amino)ethyl]phosphonic acid | 著者 | Eng, W.S, Hockova, D, Spacek, P, West, N.P, Woods, K, Naesens, L.M.J, Keough, D.T, Guddat, L.W. | 登録日 | 2014-10-03 | 公開日 | 2015-05-20 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.3196 Å) | 主引用文献 | First Crystal Structures of Mycobacterium tuberculosis 6-Oxopurine Phosphoribosyltransferase: Complexes with GMP and Pyrophosphate and with Acyclic Nucleoside Phosphonates Whose Prodrugs Have Antituberculosis Activity. J.Med.Chem., 58, 2015
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4RHX
| Structures of Mycobacterium tuberculosis 6-oxopurine phosphoribosyltransferase which is a potential target for drug development against this disease | 分子名称: | Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION, [2-([2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl]{2-[(2-oxoethyl)(2-phosphonoethyl)amino]ethyl}amino)ethyl]phosphonic acid | 著者 | Eng, W.S, Hockova, D, Spacek, P, West, N.P, Woods, K, Naesens, L.M.J, Keough, D.T, Guddat, L.W. | 登録日 | 2014-10-03 | 公開日 | 2015-05-20 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.0322 Å) | 主引用文献 | First Crystal Structures of Mycobacterium tuberculosis 6-Oxopurine Phosphoribosyltransferase: Complexes with GMP and Pyrophosphate and with Acyclic Nucleoside Phosphonates Whose Prodrugs Have Antituberculosis Activity. J.Med.Chem., 58, 2015
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4RHU
| Crystal structures of Mycobacterium tuberculosis 6-oxopurine phosphoribosyltransferase which is a potential target for drug development against this disease | 分子名称: | Hypoxanthine-guanine phosphoribosyltransferase Hpt, MAGNESIUM ION, {[(2R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid), ... | 著者 | Eng, W.S, Hockova, D, Spacek, P, West, N.P, Woods, K, Naesens, L.M.J, Keough, D.T, Guddat, L.W. | 登録日 | 2014-10-03 | 公開日 | 2015-05-20 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.573 Å) | 主引用文献 | First Crystal Structures of Mycobacterium tuberculosis 6-Oxopurine Phosphoribosyltransferase: Complexes with GMP and Pyrophosphate and with Acyclic Nucleoside Phosphonates Whose Prodrugs Have Antituberculosis Activity. J.Med.Chem., 58, 2015
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7N3L
| Co-complex CYP46A1 with 0420 (compound 6) | 分子名称: | 1,2-ETHANEDIOL, Cholesterol 24-hydroxylase, GLYCEROL, ... | 著者 | Lane, W, Yano, J. | 登録日 | 2021-06-01 | 公開日 | 2022-02-23 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.631 Å) | 主引用文献 | Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors. J.Med.Chem., 65, 2022
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