7ZKS
| SRPK1 IN COMPLEX WITH INHIBITOR | 分子名称: | CHLORIDE ION, N-[3-[[[2-(6-chloranyl-5-fluoranyl-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-N-methyl-methanesulfonamide, SRSF protein kinase 1 | 著者 | Graedler, U. | 登録日 | 2022-04-13 | 公開日 | 2023-02-22 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | 主引用文献 | MSC-1186, a Highly Selective Pan-SRPK Inhibitor Based on an Exceptionally Decorated Benzimidazole-Pyrimidine Core. J.Med.Chem., 66, 2023
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7ZY6
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5OD7
| Hsp90 inhibitor desolvation as a rationale to steer on-rates and impact residence time | 分子名称: | Heat shock protein HSP 90-alpha, [2-azanyl-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone | 著者 | Schuetz, D.A, Richter, L, Amaral, M, Grandits, M, Musil, D, Graedler, U, Buchstaller, H.-P, Eggenweiler, H.-M, Frech, M, Ecker, G.F, Lehmann, M. | 登録日 | 2017-07-04 | 公開日 | 2018-11-21 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors. J.Med.Chem., 61, 2018
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5OCI
| Human Heat Shock Protein 90 bound to 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide | 分子名称: | 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide, Heat shock protein HSP 90-alpha | 著者 | Schuetz, D.A, Richter, L, Amaral, M, Grandits, M, Musil, D, Graedler, U, Frech, M, Ecker, G.F. | 登録日 | 2017-07-03 | 公開日 | 2018-05-23 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors. J. Med. Chem., 61, 2018
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5LO6
| HSP90 WITH indazole derivative | 分子名称: | 3-(3,3-dimethylbutyl)-~{N}-methyl-~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-6-oxidanyl-2~{H}-indazole-5-carboxamide, Heat shock protein HSP 90-alpha | 著者 | Graedler, U, Amaral, M. | 登録日 | 2016-08-08 | 公開日 | 2017-11-29 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14, 2018
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5NYH
| Crystal Structure of Hsp90-alpha N-Domain in complex with Indazole derivative | 分子名称: | Heat shock protein HSP 90-alpha, ~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-pyrrolidin-1-ylcarbonyl-2~{H}-indazole-5-carboxamide | 著者 | Amaral, M. | 登録日 | 2017-05-11 | 公開日 | 2018-04-18 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors. J. Med. Chem., 61, 2018
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5ODX
| Crystal Structure of Hsp90-alpha N-Domain in complex with Indazole derivative | 分子名称: | 3-[(3~{S})-3-methoxypiperidin-1-yl]carbonyl-~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-1~{H}-indazole-5-carboxamide, DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha | 著者 | Amaral, M, Schuetz, D. | 登録日 | 2017-07-07 | 公開日 | 2018-04-18 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | 主引用文献 | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors. J. Med. Chem., 61, 2018
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6EI5
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6ELO
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6ELN
| Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | 分子名称: | 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol, Heat shock protein HSP 90-alpha, SULFATE ION | 著者 | Musil, D, Lehmann, M, Eggenweiler, H.-M. | 登録日 | 2017-09-29 | 公開日 | 2018-05-30 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14, 2018
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6EY9
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6EY8
| Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | 分子名称: | DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha, SULFATE ION, ... | 著者 | Musil, D, Lehmann, M, Buchstaller, H.-P. | 登録日 | 2017-11-11 | 公開日 | 2018-05-30 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | 主引用文献 | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14, 2018
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6EYA
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6EYB
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6F1N
| Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | 分子名称: | 4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid, Heat shock protein HSP 90-alpha, SULFATE ION | 著者 | Musil, D, Lehmann, M, Eggenweiler, H.-M. | 登録日 | 2017-11-22 | 公開日 | 2018-05-30 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | 主引用文献 | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14, 2018
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