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5FNC
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BU of 5fnc by Molmil
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
5DLS
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BU of 5dls by Molmil
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
5FND
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BU of 5fnd by Molmil
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
2YEA
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BU of 2yea by Molmil
HSP90 inhibitors and drugs from fragment and virtual screening
Descriptor: 5-(HYDROXYMETHYL)-2-METHOXYPHENOL, 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 (1.73 Å)
Cite:How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
J.Med.Chem., 54, 2011
2YE2
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BU of 2ye2 by Molmil
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
2YEG
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BU of 2yeg by Molmil
HSP90 inhibitors and drugs from fragment and virtual screening
Descriptor: 6-METHYLSULFANYL-9H-PURINE, 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 (2.5 Å)
Cite:How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
J.Med.Chem., 54, 2011
2YEH
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BU of 2yeh by Molmil
HSP90 inhibitors and drugs from fragment and virtual screening
Descriptor: HEAT SHOCK PROTEIN HSP 90-ALPHA, N-(3-METHOXYPROPYL)-9H-PURIN-6-AMINE, 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 (2.1 Å)
Cite:How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
J.Med.Chem., 54, 2011
2YEI
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BU of 2yei by Molmil
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
2YEF
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BU of 2yef by Molmil
HSP90 inhibitors and drugs from fragment and virtual screening
Descriptor: HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
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 (1.55 Å)
Cite:How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
J.Med.Chem., 54, 2011
2YEB
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BU of 2yeb by Molmil
HSP90 inhibitors and drugs from fragment and virtual screening
Descriptor: 1H-INDAZOL-6-OL, CHLORIDE ION, 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 (2.4 Å)
Cite:How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
J.Med.Chem., 54, 2011
2YEC
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BU of 2yec by Molmil
HSP90 inhibitors and drugs from fragment and virtual screening
Descriptor: 3-METHYL-1H-INDAZOL-6-OL, HEAT SHOCK PROTEIN HSP 90-ALPHA, 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 (2.1 Å)
Cite:How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
J.Med.Chem., 54, 2011
2YE7
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BU of 2ye7 by Molmil
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
2YE8
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BU of 2ye8 by Molmil
HSP90 inhibitors and drugs from fragment and virtual screening
Descriptor: HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION, METHYL 3-ISOXAZOL-5-YL-5-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 (2.3 Å)
Cite:How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
J.Med.Chem., 54, 2011
2YE5
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BU of 2ye5 by Molmil
HSP90 inhibitors and drugs from fragment and virtual screening
Descriptor: 5-METHOXY-BENZENE-1,3-DIOL, 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 (1.73 Å)
Cite:How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
J.Med.Chem., 54, 2011
2YE9
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BU of 2ye9 by Molmil
HSP90 inhibitors and drugs from fragment and virtual screening
Descriptor: HEAT SHOCK PROTEIN HSP 90-ALPHA, N-[4-HYDROXY-3-(2-HYDROXYNAPHTHALEN-1-YL)PHENYL]THIOPHENE-2-SULFONAMIDE
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
2YED
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BU of 2yed by Molmil
HSP90 inhibitors and drugs from fragment and virtual screening
Descriptor: ADENINE, CHLORIDE ION, 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 (2.1 Å)
Cite:How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
J.Med.Chem., 54, 2011
2YE4
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BU of 2ye4 by Molmil
HSP90 inhibitors and drugs from fragment and virtual screening
Descriptor: 1-(2,4-DIHYDROXY-PHENYL)-PROPAN-1-ONE, 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 (2.3 Å)
Cite:How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
J.Med.Chem., 54, 2011
2YEJ
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BU of 2yej by Molmil
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
2YE6
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BU of 2ye6 by Molmil
HSP90 inhibitors and drugs from fragment and virtual screening
Descriptor: 2-AMINO-BENZAMIDE, 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 (2.56 Å)
Cite:How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
J.Med.Chem., 54, 2011
2YE3
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BU of 2ye3 by Molmil
HSP90 inhibitors and drugs from fragment and virtual screening
Descriptor: HEAT SHOCK PROTEIN HSP 90-ALPHA, METHYL VANILLATE
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 (1.95 Å)
Cite:How Well Can Fragments Explore Accessed Chemical Space? a Case Study from Heat Shock Protein 90.
J.Med.Chem., 54, 2011
2YEE
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BU of 2yee by Molmil
HSP90 inhibitors and drugs from fragment and virtual screening
Descriptor: 9-ETHYL-9H-PURIN-6-YLAMINE, HEAT SHOCK PROTEIN HSP 90-ALPHA, 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 (2.3 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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220113

數據於2024-05-22公開中

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