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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
6FCJ
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BU of 6fcj by Molmil
Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations
分子名称: 4-[2-(2-chlorophenyl)pyrazol-3-yl]benzene-1,3-diol, Heat shock protein HSP 90-alpha
著者Musil, D, Lehmann, M, Eggenweiler, H.-M.
登録日2017-12-20
公開日2019-01-30
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.49 Å)
主引用文献Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations
Arxiv, 2019
5OD7
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BU of 5od7 by Molmil
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
4EEH
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BU of 4eeh by Molmil
Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 3-(4-Hydroxy-phenyl)-1H-indazol-6-ol
分子名称: 3-(4-hydroxyphenyl)-1H-indazol-6-ol, Heat shock protein HSP 90-alpha, SULFATE ION
著者Musil, D, Lehmann, M, Graedler, U, Buchstaller, H.-P.
登録日2012-03-28
公開日2012-06-27
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Fragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90
Bioorg.Med.Chem.Lett., 22, 2012
4EFT
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BU of 4eft by Molmil
Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 3-Cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)-propionitrile
分子名称: (2R)-3-cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)propanenitrile, Heat shock protein HSP 90-alpha
著者Musil, D, Lehmann, M, Graedler, U, Buchstaller, H.-P.
登録日2012-03-30
公開日2012-06-27
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Fragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90
Bioorg.Med.Chem.Lett., 22, 2012
4EFU
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BU of 4efu by Molmil
Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid benzyl-methyl-amide
分子名称: Heat shock protein HSP 90-alpha, N-benzyl-6-hydroxy-N-methyl-3-(3-methylbenzyl)-1H-indazole-5-carboxamide, SULFATE ION
著者Musil, D, Lehmann, M, Graedler, U, Buchstaller, H.-P.
登録日2012-03-30
公開日2012-06-27
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Fragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90
Bioorg.Med.Chem.Lett., 22, 2012
5LYX
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BU of 5lyx by Molmil
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX; WITH AN INHIBITOR 5-((R)-1-[1,2,4]Triazolo[1,5-a]pyrimidin-7-yl-pyrrolidin-2-ylmethoxy)-isoquinoline
分子名称: 5-[[(2~{R})-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline, MANGANESE (II) ION, Methionine aminopeptidase 2
著者Musil, D, Heinrich, T, Lehmann, M.
登録日2016-09-29
公開日2017-08-16
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Novel reversible methionine aminopeptidase-2 (MetAP-2) inhibitors based on purine and related bicyclic templates.
Bioorg. Med. Chem. Lett., 27, 2017
1SER
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BU of 1ser by Molmil
THE 2.9 ANGSTROMS CRYSTAL STRUCTURE OF T. THERMOPHILUS SERYL-TRNA SYNTHETASE COMPLEXED WITH TRNA SER
分子名称: PROTEIN (SERYL-TRNA SYNTHETASE (E.C.6.1.1.11)), TRNASER
著者Biou, S, Cusack, V, Yaremchuk, A, Tukalo, M.
登録日1994-02-21
公開日1994-04-30
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献The 2.9 A crystal structure of T. thermophilus seryl-tRNA synthetase complexed with tRNA(Ser).
Science, 263, 1994
8BDT
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BU of 8bdt by Molmil
Ternary complex between VCB, BRD4-BD2 and PROTAC 51
分子名称: (2~{S},4~{R})-~{N}-[(1~{S})-3-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Elongin-B, ...
著者Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A.A.
登録日2022-10-20
公開日2023-02-15
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
8BDM
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BU of 8bdm by Molmil
VCB in complex with compound 26
分子名称: (2~{S},4~{R})-~{N}-[[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
著者Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A.
登録日2022-10-19
公開日2023-02-15
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.021 Å)
主引用文献Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
8BDS
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BU of 8bds by Molmil
Ternary complex between VCB, BRD4-BD1 and PROTAC 48
分子名称: (2S,4R)-N-[(1S)-1-(4-chlorophenyl)-3-[2-[2-[2-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8$l^{5},11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-propyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ...
著者Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A.
登録日2022-10-20
公開日2023-02-15
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
8BDI
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BU of 8bdi by Molmil
VCB in complex with compound 32
分子名称: (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
著者Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A.
登録日2022-10-19
公開日2023-02-15
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.108 Å)
主引用文献Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
8BEB
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BU of 8beb by Molmil
Ternary complex between VCB, BRD4-BD1 and PROTAC 49
分子名称: (2~{S},4~{R})-~{N}-[(1~{S})-3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Elongin-B, ...
著者Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A.
登録日2022-10-21
公開日2023-02-15
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (3.18 Å)
主引用文献Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
8BDX
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BU of 8bdx by Molmil
Ternary complex between VCB, BRD4-BD2 and PROTAC 48
分子名称: (2S,4R)-N-[(1S)-1-(4-chlorophenyl)-3-[2-[2-[2-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8$l^{5},11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-propyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Elongin-B, ...
著者Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A.
登録日2022-10-20
公開日2023-02-15
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.93 Å)
主引用文献Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
8BDJ
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BU of 8bdj by Molmil
VCB in complex with compound 30
分子名称: (2~{S},4~{R})-~{N}-[(1~{S})-1-[4-chloranyl-2-(2-methoxyethoxy)phenyl]ethyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
著者Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A.
登録日2022-10-19
公開日2023-02-15
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
8BDL
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BU of 8bdl by Molmil
VCB in complex with compound 27
分子名称: (2~{S},4~{R})-~{N}-[(1~{S})-1-[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
著者Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A.
登録日2022-10-19
公開日2023-02-15
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.295 Å)
主引用文献Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
8BDO
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BU of 8bdo by Molmil
VCB in complex with compound 21
分子名称: (2~{S},4~{R})-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-~{N}-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ...
著者Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A.
登録日2022-10-19
公開日2023-02-15
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
8BDN
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BU of 8bdn by Molmil
VCB in complex with compound 23
分子名称: (2~{R})-3-methyl-1-[(2~{S},4~{R})-2-[(5~{R})-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-4~{H}-1,2,4-oxadiazol-3-yl]-4-oxidanyl-pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one, Elongin-B, Elongin-C, ...
著者Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A.
登録日2022-10-19
公開日2023-02-15
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.76 Å)
主引用文献Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
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