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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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
2BT0
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BU of 2bt0 by Molmil
Novel, potent small molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design
Descriptor: 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL, 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:2005-05-24
Release date:2005-06-02
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Novel, potent small-molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design.
J. Med. Chem., 48, 2005
2BSM
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BU of 2bsm by Molmil
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
4FCP
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BU of 4fcp by Molmil
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
4FCR
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BU of 4fcr by Molmil
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
4FCQ
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BU of 4fcq by Molmil
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
6TMP
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BU of 6tmp by Molmil
Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Descriptor: MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(1~{R})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone, ...
Authors:Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E.
Deposit date:2019-12-05
Release date:2020-10-14
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.076 Å)
Cite:Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
6TN0
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BU of 6tn0 by Molmil
Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Descriptor: 2,4-bis(oxidanyl)benzamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E.
Deposit date:2019-12-05
Release date:2020-10-14
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.905 Å)
Cite:Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020

 

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