2YKB
 
 | | Tricyclic series of Hsp90 inhibitors | | Descriptor: | HEAT SHOCK PROTEIN HSP 90-ALPHA, N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-SUCCINAMIDE | | Authors: | Dupuy, A, Vallee, F. | | Deposit date: | 2011-05-26 | | Release date: | 2011-10-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 54, 2011
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2JJC
 | | Hsp90 alpha ATPase domain with bound small molecule fragment | | Descriptor: | DIMETHYL SULFOXIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA, PYRIMIDIN-2-AMINE | | Authors: | Congreve, M, Chessari, G, Tisi, D, Woodhead, A.J. | | Deposit date: | 2008-03-31 | | Release date: | 2008-07-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Recent Developments in Fragment-Based Drug Discovery.
J.Med.Chem., 51, 2008
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3INW
 | | HSP90 N-TERMINAL DOMAIN with pochoxime A | | Descriptor: | (5E,9E,11E)-13-chloro-14,16-dihydroxy-3,4,7,8-tetrahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione 11-[O-(2-oxo-2-piperidin-1-ylethyl)oxime], DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha | | Authors: | Korndoerfer, I.P. | | Deposit date: | 2009-08-13 | | Release date: | 2010-08-18 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Inhibition of HSP90 with pochoximes: SAR and structure-based insights.
Chembiochem, 10, 2009
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4CWP
 | | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | | Descriptor: | 5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F. | | Deposit date: | 2014-04-03 | | Release date: | 2014-07-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
Bioorg.Med.Chem., 22, 2014
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3K97
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2XK2
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-07-07 | | Release date: | 2010-09-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
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2YE3
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3HEK
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4O09
 | | Identification of novel HSP90 / isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington s disease | | Descriptor: | 8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one, Heat shock protein HSP 90-alpha | | Authors: | Zuccola, H.J, Ernst, J.T. | | Deposit date: | 2013-12-13 | | Release date: | 2014-04-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease.
J.Med.Chem., 57, 2014
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2XDK
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | 2-AMINO-4-PYRIDYL-PYRIMIDINE, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-05-04 | | Release date: | 2010-09-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
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2XDS
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | 1-CHLORO-4-METHYLPHTHALAZINE, DIMETHYL SULFOXIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-05-07 | | Release date: | 2010-09-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
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2XDL
 | | Structure of HSP90 with small molecule inhibitor bound | | Descriptor: | 2-METHYL-4-DIETHYLAMIDE-PHENOL, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | | Deposit date: | 2010-05-04 | | Release date: | 2010-09-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
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1UY8
 | | Human Hsp90-alpha with 9-Butyl-8-(3-trimethoxy-benzyl)-9H-purin-6ylamine | | Descriptor: | 9-BUTYL-8-(3-METHOXYBENZYL)-9H-PURIN-6-AMINE, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Wright, L, Barril, X, Dymock, B, Sheridan, L, Surgenor, A, Beswick, M, Drysdale, M, Collier, A, Massey, A, Davies, N, Fink, A, Fromont, C, Aherne, W, Boxall, K, Sharp, S, Workman, P, Hubbard, R.E. | | Deposit date: | 2004-03-02 | | Release date: | 2004-07-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure-Activity Relationships in Purine-Based Inhibitor Binding to Hsp90 Isoforms
Chem.Biol., 11, 2004
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6LSZ
 | | HSP 90 in complex with Ganetespib | | Descriptor: | 5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, Heat shock protein HSP 90-alpha | | Authors: | Cao, H.L. | | Deposit date: | 2020-01-20 | | Release date: | 2021-01-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.992 Å) | | Cite: | Structure of HSP90 in complex with Ganetespib
To Be Published
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3EKR
 | | Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone | | Descriptor: | 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol, Heat shock protein HSP 90-alpha, PHOSPHATE ION | | Authors: | Gajiwala, K.S. | | Deposit date: | 2008-09-19 | | Release date: | 2008-11-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone.
Bioorg.Med.Chem.Lett., 18, 2008
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5M4H
 | | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase | | Descriptor: | Heat shock protein HSP 90-alpha, SULFATE ION, [2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone | | Authors: | Baker, L.M, Brough, P, Surgenor, A. | | Deposit date: | 2016-10-18 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
J. Med. Chem., 60, 2017
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6EY9
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4CWR
 | | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | | Descriptor: | 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro[1,2,4]triazolo[1,5-c]quinazolin-2-amine, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F. | | Deposit date: | 2014-04-03 | | Release date: | 2014-07-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
Bioorg.Med.Chem., 22, 2014
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3R4N
 | | Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide | | Descriptor: | 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine, Heat shock protein HSP 90-alpha | | Authors: | Gajiwala, K.S. | | Deposit date: | 2011-03-17 | | Release date: | 2011-04-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
J.Med.Chem., 54, 2011
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4CGQ
 | | Full length Tah1 bound to HSP90 peptide SRMEEVD | | Descriptor: | CHLORIDE ION, HEAT SHOCK PROTEIN HSP 90-ALPHA, TPR REPEAT-CONTAINING PROTEIN ASSOCIATED WITH HSP90 | | Authors: | Roe, S.M, Pal, M. | | Deposit date: | 2013-11-26 | | Release date: | 2014-12-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Tah1 Helix-Swap Dimerization Prevents Mixed Hsp90 Co-Chaperone Complexes
Acta Crystallogr.,Sect.F, 71, 2015
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6HHR
 | | Hsp90 in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione | | Descriptor: | 3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione, Heat shock protein HSP 90-alpha, SULFATE ION | | Authors: | Musil, D, Lehman, M, Eggenweiler, H.-M. | | Deposit date: | 2018-08-29 | | Release date: | 2019-07-10 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics.
J.Chem.Inf.Model., 59, 2019
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4CWF
 | | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | | Descriptor: | 5-propyl[1,2,4]triazolo[1,5-c]quinazolin-2-amine, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F. | | Deposit date: | 2014-04-02 | | Release date: | 2014-07-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
Bioorg.Med.Chem., 22, 2014
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5LRZ
 | | CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH A003643501 | | Descriptor: | 6-bromanyl-~{N}-[(9~{R})-4-quinolin-3-yl-9~{H}-fluoren-9-yl]-3~{H}-imidazo[4,5-b]pyridine-7-carboxamide, Heat shock protein HSP 90-alpha | | Authors: | Vallee, F, Dupuy, A. | | Deposit date: | 2016-08-22 | | Release date: | 2017-09-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH A003643501
To Be Published
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4CWQ
 | | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | | Descriptor: | 2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazoline-8-sulfonamide, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Casale, E, Amboldi, N, Brasca, G, Caronni, D, Colombo, N, Dalvit, C, Felder, E.R, Fogliatto, G, Isacchi, A, Mantegani, S, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Casuscelli, F. | | Deposit date: | 2014-04-03 | | Release date: | 2014-07-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-Based Hit Discovery and Structure-Based Optimization of Aminotriazoloquinazolines as Novel Hsp90 Inhibitors.
Bioorg.Med.Chem., 22, 2014
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3FT8
 | | Structure of HSP90 bound with a noval fragment. | | Descriptor: | (5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime, Heat shock protein HSP 90-alpha | | Authors: | Barker, J.B, Cheng, R.K.Y, Palan, S, Felicetti, B. | | Deposit date: | 2009-01-12 | | Release date: | 2009-06-30 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-based identification of Hsp90 inhibitors.
Chemmedchem, 4, 2009
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