5LO5
| HSP90 WITH indole derivative | Descriptor: | 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-6-oxidanyl-1~{H}-indole-5-carbonitrile, Heat shock protein HSP 90-alpha | Authors: | Graedler, U, Amaral, M. | Deposit date: | 2016-08-08 | Release date: | 2017-11-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14, 2018
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5LO6
| HSP90 WITH indazole derivative | Descriptor: | 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 | Authors: | Graedler, U, Amaral, M. | Deposit date: | 2016-08-08 | Release date: | 2017-11-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14, 2018
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5LRL
| CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH A003492875 | Descriptor: | 2-azanyl-5-chloranyl-~{N}-[(9~{R})-4-(1~{H}-imidazo[4,5-c]pyridin-2-yl)-9~{H}-fluoren-9-yl]pyrimidine-4-carboxamide, Heat shock protein HSP 90-alpha | Authors: | Vallee, F, Dupuy, A. | Deposit date: | 2016-08-19 | Release date: | 2017-08-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations. J.Chem.Inf.Model., 59, 2019
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1E46
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1E4B
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1E48
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1E47
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1E4C
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1E49
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1E4A
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3LAU
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1DZY
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1DZZ
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1DZV
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1DZU
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1DZW
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1DZX
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6ELP
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6EL5
| Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | Descriptor: | 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE, Heat shock protein HSP 90-alpha | Authors: | Musil, D, Lehmann, M, Eggenweiler, H.-M. | Deposit date: | 2017-09-27 | Release date: | 2018-05-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14, 2018
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6ELO
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6ELN
| Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | Descriptor: | 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol, Heat shock protein HSP 90-alpha, SULFATE ION | Authors: | Musil, D, Lehmann, M, Eggenweiler, H.-M. | Deposit date: | 2017-09-29 | Release date: | 2018-05-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | 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 | Descriptor: | DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha, SULFATE ION, ... | Authors: | Musil, D, Lehmann, M, Buchstaller, H.-P. | Deposit date: | 2017-11-11 | Release date: | 2018-05-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | 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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