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PDB: 12 件
6ELP
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BU of 6elp by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
分子名称: 4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol, Heat shock protein HSP 90-alpha
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 (1.85 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
6EL5
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BU of 6el5 by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
分子名称: 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE, Heat shock protein HSP 90-alpha
著者Musil, D, Lehmann, M, Eggenweiler, H.-M.
登録日2017-09-27
公開日2018-05-30
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.67 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
5LO6
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BU of 5lo6 by Molmil
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
5LO5
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BU of 5lo5 by Molmil
HSP90 WITH indole derivative
分子名称: 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-6-oxidanyl-1~{H}-indole-5-carbonitrile, 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 (1.44 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
6EI5
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BU of 6ei5 by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
分子名称: Heat shock protein HSP 90-alpha, [2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
著者Musil, D, Lehmann, M, Eggenweiler, H.-M.
登録日2017-09-17
公開日2018-05-30
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.2 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
6ELO
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BU of 6elo by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
分子名称: 4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol, Heat shock protein HSP 90-alpha
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 (1.8 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
6ELN
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BU of 6eln by Molmil
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
6EY9
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BU of 6ey9 by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
分子名称: Heat shock protein HSP 90-alpha, SULFATE ION, ~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
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 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
6EY8
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BU of 6ey8 by Molmil
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
6EYA
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BU of 6eya by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
分子名称: Heat shock protein HSP 90-alpha, ~{N}-(1,3-benzodioxol-5-yl)-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
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 (2.1 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
6EYB
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BU of 6eyb by Molmil
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
分子名称: 3-(phenylmethyl)-5-(2-phenylpyrazol-3-yl)-2~{H}-indazol-6-ol, 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 (1.9 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
6F1N
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BU of 6f1n by Molmil
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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件を2024-06-12に公開中

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