2YEJ
 
 | | HSP90 inhibitors and drugs from fragment and virtual screening | | Descriptor: | 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE, HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION, ... | | Authors: | Roughley, S.D, Hubbard, R.E, Baker, L.M. | | Deposit date: | 2011-03-25 | | Release date: | 2011-06-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
J.Med.Chem., 54, 2011
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2YE3
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2YE6
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2YEG
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2YEE
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2YEH
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2YEC
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2YE2
 | | HSP90 inhibitors and drugs from fragment and virtual screening | | Descriptor: | HEAT SHOCK PROTEIN HSP 90-ALPHA, METHYL 2-(3,5-DIHYDROXYPHENYL)ETHANOATE, SULFATE ION | | Authors: | Roughley, S.D, Hubbard, R.E, Baker, L.M. | | Deposit date: | 2011-03-25 | | Release date: | 2011-06-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
J.Med.Chem., 54, 2011
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2YE4
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2YE8
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2YE5
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2YEI
 | | HSP90 inhibitors and drugs from fragment and virtual screening | | Descriptor: | HEAT SHOCK PROTEIN HSP 90-ALPHA, METHYL 2-(3,5-DIHYDROXYPHENYL)ETHANOATE, METHYL 5-ISOXAZOL-5-YL-3-METHYL-1H-PYRAZOLE-4-CARBOXYLATE | | Authors: | Roughley, S.D, Hubbard, R.E, Baker, L.M. | | Deposit date: | 2011-03-25 | | Release date: | 2011-06-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
J.Med.Chem., 54, 2011
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2YE7
 | | HSP90 inhibitors and drugs from fragment and virtual screening | | Descriptor: | 2-[(3,5-DIMETHYL-1H-PYRAZOL-4-YL)SULFANYL]-5-METHYLSULFANYL-1,3,4-THIADIAZOLE, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Roughley, S.D, Hubbard, R.E, Baker, L.M. | | Deposit date: | 2011-03-25 | | Release date: | 2011-06-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
J.Med.Chem., 54, 2011
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2YE9
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2YEF
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2YEB
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2YEA
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2YED
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5FND
 | | Dynamic Undocking and the Quasi-Bound State as tools for Drug Design | | Descriptor: | HEAT SHOCK PROTEIN, HSP90-ALPHA, N-(2-AZANYL-6-METHYL-1,3-BENZOTHIAZOL-5-YL)ETHANAMIDE, ... | | Authors: | Ruiz-Carmona, S, Schmidtke, P, Luque, F.J, Baker, L.M, Matassova, N, Davis, B, Roughley, S, Murray, J, Hubbard, R, Barril, X. | | Deposit date: | 2015-11-13 | | Release date: | 2016-11-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Dynamic undocking and the quasi-bound state as tools for drug discovery.
Nat Chem, 9, 2017
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5FNC
 | | Dynamic Undocking and the Quasi-Bound State as tools for Drug Design | | Descriptor: | 6-CHLORO-4-N-[(4-METHYLPHENYL)METHYL]PYRIMIDINE- 2,4-DIAMINE, HEAT SHOCK PROTEIN, HSP90-ALPHA, ... | | Authors: | Ruiz-Carmona, S, Schmidtke, P, Luque, F.J, Baker, L.M, Matassova, N, Davis, B, Roughley, S, Murray, J, Hubbard, R, Barril, X. | | Deposit date: | 2015-11-13 | | Release date: | 2016-11-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Dynamic undocking and the quasi-bound state as tools for drug discovery.
Nat Chem, 9, 2017
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5FNF
 | | Dynamic Undocking and the Quasi-Bound State as tools for Drug Design | | Descriptor: | 4-[(E)-N-oxidanyl-C-pyridin-3-yl-carbonimidoyl]benzene-1,3-diol, HEAT SHOCK PROTEIN, HSP90-ALPHA, ... | | Authors: | Ruiz-Carmona, S, Schmidtke, P, Luque, F.J, Baker, L.M, Matassova, N, Davis, B, Roughley, S, Murray, J, Hubbard, R, Barril, X. | | Deposit date: | 2015-11-13 | | Release date: | 2016-11-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Dynamic undocking and the quasi-bound state as tools for drug discovery.
Nat Chem, 9, 2017
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4FCR
 | | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization | | Descriptor: | 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide, Heat shock protein HSP 90-alpha | | Authors: | Davies, N.G, Browne, H, Davis, B, Foloppe, N, Geoffrey, S, Gibbons, B, Hart, T, Drysdale, M.J, Mansell, H, Massey, A, Matassova, N, Moore, J.D, Murray, J, Pratt, R, Ray, S, Roughley, S.D, Jensen, M.R, Schoepfer, J, Scriven, K, Simmonite, H, Stokes, S, Surgenor, A, Webb, P, Wright, L, Brough, P. | | Deposit date: | 2012-05-25 | | Release date: | 2012-10-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.698 Å) | | Cite: | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg.Med.Chem., 20, 2012
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4FCQ
 | | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization | | Descriptor: | 4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Heat shock protein HSP 90-alpha | | Authors: | Davies, N.G, Browne, H, Davis, B, Foloppe, N, Geoffrey, S, Gibbons, B, Hart, T, Drysdale, M.J, Mansell, H, Massey, A, Matassova, N, Moore, J.D, Murray, J, Pratt, R, Ray, S, Roughley, S.D, Jensen, M.R, Schoepfer, J, Scriven, K, Simmonite, H, Stokes, S, Surgenor, A, Webb, P, Wright, L, Brough, P. | | Deposit date: | 2012-05-25 | | Release date: | 2012-10-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.151 Å) | | Cite: | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg.Med.Chem., 20, 2012
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4FCP
 | | Targetting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo [2,3-d] pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization | | Descriptor: | Heat shock protein HSP 90-alpha, N,N-dimethyl-7H-purin-6-amine | | Authors: | Davies, N.G.M, Browne, H, Davies, B, Foloppe, N, Geoffrey, S, Gibbons, B, Hart, T, Drysdale, M, Mansell, H, Massey, A, Matassova, N, Moore, J.D, Murray, J, Pratt, R, Ray, S, Roughley, S.D, Jensen, M.R, Schoepfer, J, Scriven, K, Simmonite, H, Stokes, S, Surgenor, A, Webb, P, Wright, L, Brough, P. | | Deposit date: | 2012-05-25 | | Release date: | 2012-10-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg.Med.Chem., 20, 2012
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2BSM
 | | Novel, potent small molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design | | Descriptor: | 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE, HEAT SHOCK PROTEIN HSP90-ALPHA | | Authors: | Dymock, B.W, Barril, X, Brough, P.A, Cansfield, J.E, Massey, A, McDonald, E, Hubbard, R.E, Surgenor, A, Roughley, S.D, Webb, P, Workman, P, Wright, L, Drysdale, M.J. | | Deposit date: | 2005-05-23 | | Release date: | 2005-06-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Novel, potent small-molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design.
J. Med. Chem., 48, 2005
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