3RKZ
 
 | | Discovery of a stable macrocyclic o-aminobenzamide Hsp90 inhibitor capable of significantly decreasing tumor volume in a mouse xenograft model. | | Descriptor: | (5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,5,9]triazacyclotetradecino[1,2-a]indole-9-carboxamide, Heat shock protein HSP 90-alpha | | Authors: | Zapf, C.W, Bloom, J.D, Li, Z, Dushin, R.G, Nittoli, T, Otteng, M, Nikitenko, A, Golas, J.M, Liu, H, Lucas, J, Boschelli, F, Vogan, E, Olland, A, Johnson, M, Levin, J.I. | | Deposit date: | 2011-04-18 | | Release date: | 2011-07-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.5693 Å) | | Cite: | Discovery of a stable macrocyclic o-aminobenzamide Hsp90 inhibitor which significantly decreases tumor volume in a mouse xenograft model.
Bioorg.Med.Chem.Lett., 21, 2011
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3QTF
 | | Design and SAR of macrocyclic Hsp90 inhibitors with increased metabolic stability and potent cell-proliferation activity | | Descriptor: | (6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide, DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha | | Authors: | Zapf, C.W, Bloom, J.D, McBean, J.L, Dushin, R.G, Nittoli, T, Ingalls, C, Sutherland, A.G, Sonye, J.P, Eid, C.N, Golas, J, Liu, H, Boschelli, F, Hu, Y, Vogan, E.M, Levin, J.I. | | Deposit date: | 2011-02-22 | | Release date: | 2011-04-06 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.5703 Å) | | Cite: | Design and SAR of macrocyclic Hsp90 inhibitors with increased metabolic stability and potent cell-proliferation activity.
Bioorg.Med.Chem.Lett., 21, 2011
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3R91
 | | Macrocyclic lactams as potent Hsp90 inhibitors with excellent tumor exposure and extended biomarker activity. | | Descriptor: | (6S)-4,6,15,15,18-pentamethyl-5,17-dioxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide, Heat shock protein HSP 90-alpha | | Authors: | Zapf, C.W, Bloom, J.D, McBean, J.L, Dushin, R.G, Nittoli, T, Otteng, M, Ingalls, C, Golas, J.M, Liu, H, Lucas, J, Boschelli, F, Vogan, E, Hu, Y, Levin, J.I. | | Deposit date: | 2011-03-24 | | Release date: | 2011-05-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.579 Å) | | Cite: | Macrocyclic lactams as potent Hsp90 inhibitors with excellent tumor exposure and extended biomarker activity.
Bioorg.Med.Chem.Lett., 21, 2011
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3R92
 | | Discovery of a macrocyclic o-aminobenzamide Hsp90 inhibitor with heterocyclic tether that shows extended biomarker activity and in vivo efficacy in a mouse xenograft model. | | Descriptor: | (3aR)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,17,18,19-dodecahydro-13H-10,6-(metheno)pyrrolo[2',1':3,4][1,4,9]triazacyclotetradecino[9,8-a]indole-7-carboxamide, Heat shock protein HSP 90-alpha | | Authors: | Zapf, C.W, Bloom, J.D, McBean, J.L, Dushin, R.G, Golas, J.M, Liu, H, Lucas, J, Boschelli, F, Vogan, E.M, Levin, J.I. | | Deposit date: | 2011-03-24 | | Release date: | 2011-06-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.5801 Å) | | Cite: | Discovery of a macrocyclic o-aminobenzamide Hsp90 inhibitor with heterocyclic tether that shows extended biomarker activity and in vivo efficacy in a mouse xenograft model.
Bioorg.Med.Chem.Lett., 21, 2011
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6LTI
 | | HSP90 in complex with NVP-AUY922 | | Descriptor: | 5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE, Heat shock protein HSP 90-alpha, MAGNESIUM ION | | Authors: | Cao, H.L. | | Deposit date: | 2020-01-22 | | Release date: | 2021-01-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.588 Å) | | Cite: | HSP90 in complex with NVP-AUY922
To Be Published
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3HHU
 | | Human heat-shock protein 90 (HSP90) in complex with {4-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-thioxo- 1,5-dihydro-[1,2,4]triazol-4-yl]-benzyl}-carbamic acid ethyl ester {ZK 2819} | | Descriptor: | Heat shock protein HSP 90-alpha, ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2009-05-17 | | Release date: | 2009-07-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Potent triazolothione inhibitor of heat-shock protein-90.
Chem.Biol.Drug Des., 74, 2009
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7S8Y
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5J2V
 | | Crystal Structure of Hsp90-alpha Apo N-domain | | Descriptor: | Heat shock protein HSP 90-alpha | | Authors: | Amaral, M, Matias, P. | | Deposit date: | 2016-03-30 | | Release date: | 2017-10-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.
Nat Commun, 8, 2017
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6LT8
 | | HSP90 in complex with KW-2478 | | Descriptor: | 2-[2-ethyl-6-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]carbonyl-3,5-bis(oxidanyl)phenyl]-~{N},~{N}-bis(2-methoxyethyl)ethanamide, Heat shock protein HSP 90-alpha | | Authors: | Cao, H.L. | | Deposit date: | 2020-01-21 | | Release date: | 2021-01-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.593 Å) | | Cite: | Anti-NSCLC activity in vitro of Hsp90 N inhibitor KW-2478 and complex crystal structure determination of Hsp90 N -KW-2478.
J.Struct.Biol., 213, 2021
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4LWG
 | | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ4 | | Descriptor: | 1-(5-chloro-2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone, Heat shock protein HSP 90-alpha | | Authors: | Li, J, Shi, F, Xiong, B, He, J. | | Deposit date: | 2013-07-27 | | Release date: | 2014-07-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.599 Å) | | Cite: | Discovery of potent N-(isoxazol-5-yl)amides as HSP90 inhibitors.
Eur.J.Med.Chem., 87, 2014
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2YI0
 | | Structural characterization of 5-Aryl-4-(5-substituted-2-4- dihydroxyphenyl)-1,2,3-thiadiazole Hsp90 inhibitors. | | Descriptor: | 4-CHLORO-6-[5-(4-METHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION | | Authors: | Roe, S.M, Prodromou, C, Pearl, L.H. | | Deposit date: | 2011-05-10 | | Release date: | 2012-05-16 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Co-Crystalization and in Vitro Biological Characterization of 5-Aryl-4-(5-Substituted-2-4-Dihydroxyphenyl)-1,2,3-Thiadiazole Hsp90 Inhibitors.
Plos One, 7, 2012
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5XQD
 | | Crystal structure of Human Hsp90 with FS2 | | Descriptor: | Heat shock protein HSP 90-alpha, N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]propanamide | | Authors: | Li, J, Shi, F, Xiong, B, He, J.H. | | Deposit date: | 2017-06-07 | | Release date: | 2018-06-20 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of Human Hsp90 with FS2
To Be Published
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6U99
 | | Hsp90a NTD covalently bound to sulfonyl fluoride probe 1 at K58 | | Descriptor: | 3-{[(3-{6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}propyl)amino]methyl}benzene-1-sulfinic acid, Heat shock protein HSP 90-alpha | | Authors: | Cuesta, A, Wan, X, Taunton, J. | | Deposit date: | 2019-09-06 | | Release date: | 2020-02-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Ligand Conformational Bias Drives Enantioselective Modification of a Surface-Exposed Lysine on Hsp90.
J.Am.Chem.Soc., 142, 2020
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5XR5
 | | Crystal structure of Human Hsp90 with FS4 | | Descriptor: | Heat shock protein HSP 90-alpha, N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethyl-propanamide | | Authors: | Li, J, Shi, F, Xiong, B, He, J.H. | | Deposit date: | 2017-06-07 | | Release date: | 2018-06-20 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of Human Hsp90 with FS4
To Be Published
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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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2BYI
 | | 3-(5-chloro-2,4-dihydroxyphenyl)-pyrazole-4-carboxamides as Inhibitors of the Hsp90 Molecular Chaperone | | Descriptor: | 3-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID 4-SULFAMOYL-BENZYLAMIDE, HEAT SHOCK PROTEIN HSP90-ALPHA | | Authors: | Brough, P.A, Barril, X, Beswick, M, Dymock, B.W, Drysdale, M.J, Wright, L, Grant, K, Massey, A, Surgenor, A, Workman, P. | | Deposit date: | 2005-08-02 | | Release date: | 2005-10-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | 3-(5-Chloro-2,4-Dihydroxyphenyl)-Pyrazole-4-Carboxamides as Inhibitors of the Hsp90 Molecular Chaperone.
Bioorg.Med.Chem.Lett., 15, 2005
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3BM9
 | | Discovery of Benzisoxazoles as Potent Inhibitors of Chaperone Hsp90 | | Descriptor: | 4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol, Heat shock protein HSP 90-alpha | | Authors: | Gopalsamy, A, Shi, M, Vogan, E.M, Golas, J, Jacob, J, Johnson, J, Lee, F, Nilakantan, R, Peterson, R, Svenson, K, Tam, M.S, Wen, Y, Chopra, R, Ellingboe, J, Arndt, K, Boschelli, F. | | Deposit date: | 2007-12-12 | | Release date: | 2008-07-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of benzisoxazoles as potent inhibitors of chaperone heat shock protein 90.
J.Med.Chem., 51, 2008
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4EEH
 | | Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 3-(4-Hydroxy-phenyl)-1H-indazol-6-ol | | Descriptor: | 3-(4-hydroxyphenyl)-1H-indazol-6-ol, Heat shock protein HSP 90-alpha, SULFATE ION | | Authors: | Musil, D, Lehmann, M, Graedler, U, Buchstaller, H.-P. | | Deposit date: | 2012-03-28 | | Release date: | 2012-06-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Fragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90
Bioorg.Med.Chem.Lett., 22, 2012
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3BMY
 | | Discovery of Benzisoxazoles as Potent Inhibitors of Chaperone Hsp90 | | Descriptor: | 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol, Heat shock protein HSP 90-alpha | | Authors: | Gopalsamy, A, Shi, M, Vogan, E.M, Golas, J, Jacob, J, Johnson, J, Lee, F, Nilakantan, R, Peterson, R, Svenson, K, Tam, M.S, Wen, Y, Chopra, R, Ellingboe, J, Arndt, K, Boschelli, F. | | Deposit date: | 2007-12-13 | | Release date: | 2008-07-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of benzisoxazoles as potent inhibitors of chaperone heat shock protein 90.
J.Med.Chem., 51, 2008
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7UR3
 | | Hsp90 alpha inhibitor | | Descriptor: | (5-fluoro-1,3-dihydro-2H-isoindol-2-yl){4-hydroxy-3-[(2S)-2-hydroxy-5-phenylpentan-2-yl]phenyl}methanone, Heat shock protein HSP 90-alpha | | Authors: | Deng, J, Peng, S, Balch, M, Matts, R. | | Deposit date: | 2022-04-21 | | Release date: | 2022-12-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Activity Relationship Study of Tertiary Alcohol Hsp90 alpha-Selective Inhibitors with Novel Binding Mode.
Acs Med.Chem.Lett., 13, 2022
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4AWQ
 | | Complex of HSP90 ATPase domain with tropane derived inhibitors | | Descriptor: | HEAT SHOCK PROTEIN HSP 90-ALPHA, N-benzyl-6-[(3-endo)-3-{[(3-methoxy-2-methylphenyl)carbonyl]amino}-8-azabicyclo[3.2.1]oct-8-yl]pyridine-3-carboxamide | | Authors: | Lougheed, J.C, Stout, T.J. | | Deposit date: | 2012-06-05 | | Release date: | 2012-08-29 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Xl888: A Novel Tropane-Derived Small Molecule Inhibitor of Hsp90.
Bioorg.Med.Chem.Lett., 22, 2012
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4EGH
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6GPW
 | | Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) | | Descriptor: | CHLORIDE ION, Heat shock protein HSP 90-alpha, MAGNESIUM ION | | Authors: | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | | Deposit date: | 2018-06-07 | | Release date: | 2018-10-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart.
Biochim Biophys Acta Proteins Proteom, 1866, 2018
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6B99
 | | Hsp90-alpha N-domain bound to NECA | | Descriptor: | Heat shock protein HSP 90-alpha, N-ETHYL-5'-CARBOXAMIDO ADENOSINE | | Authors: | Huck, J.D, Gewirth, D.T. | | Deposit date: | 2017-10-10 | | Release date: | 2018-10-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.60237718 Å) | | Cite: | Hsp90-alpha N-domain bound to NECA
To Be Published
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2YJW
 | | Tricyclic series of Hsp90 inhibitors | | Descriptor: | 4-(5-METHYL-4-PHENYLISOXAZOL-3-YL)BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Dupuy, A, Vallee, F. | | Deposit date: | 2011-05-24 | | Release date: | 2011-10-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.61 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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