5FNC
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![BU of 5fnc by Molmil](/molmil-images/mine/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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5DLS
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![BU of 5dls by Molmil](/molmil-images/mine/5dls) | Identification of Novel, in vivo Active Chk1 Inhibitors Utilizing Structure Guided Drug Design | Descriptor: | 1-benzyl-N-(5-{5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-indol-2-yl}-6-oxo-1,6-dihydropyridin-3-yl)-1H-pyrazole-4-carboxamide, SULFATE ION, Serine/threonine-protein kinase Chk1 | Authors: | Massey, A.J, Stokes, S, Browne, H, Foloppe, N, Fiumana, A, Scrace, S, Fallowfield, M, Bedford, S, Webb, P, Baker, L.M, Christie, M, Drysdale, M.J, Wood, M. | Deposit date: | 2015-09-07 | Release date: | 2015-10-14 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Identification of novel, in vivo active Chk1 inhibitors utilizing structure guided drug design. Oncotarget, 6, 2015
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5FND
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![BU of 5fnd by Molmil](/molmil-images/mine/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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2YEG
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![BU of 2yeg by Molmil](/molmil-images/mine/2yeg) | |
2YE5
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![BU of 2ye5 by Molmil](/molmil-images/mine/2ye5) | |
2YE4
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![BU of 2ye4 by Molmil](/molmil-images/mine/2ye4) | |
2YEE
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![BU of 2yee by Molmil](/molmil-images/mine/2yee) | |
2YEF
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![BU of 2yef by Molmil](/molmil-images/mine/2yef) | |
2YEC
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![BU of 2yec by Molmil](/molmil-images/mine/2yec) | |
2YE7
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![BU of 2ye7 by Molmil](/molmil-images/mine/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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2YEH
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![BU of 2yeh by Molmil](/molmil-images/mine/2yeh) | |
2YE3
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![BU of 2ye3 by Molmil](/molmil-images/mine/2ye3) | |
2YED
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![BU of 2yed by Molmil](/molmil-images/mine/2yed) | |
2YEJ
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![BU of 2yej by Molmil](/molmil-images/mine/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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2YE9
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![BU of 2ye9 by Molmil](/molmil-images/mine/2ye9) | |
2YEI
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![BU of 2yei by Molmil](/molmil-images/mine/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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2YE2
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![BU of 2ye2 by Molmil](/molmil-images/mine/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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2YE8
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![BU of 2ye8 by Molmil](/molmil-images/mine/2ye8) | |
2YEA
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![BU of 2yea by Molmil](/molmil-images/mine/2yea) | |
2YEB
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![BU of 2yeb by Molmil](/molmil-images/mine/2yeb) | |
2YE6
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![BU of 2ye6 by Molmil](/molmil-images/mine/2ye6) | |