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5M4E
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APPLICATION OF OFF-RATE SCREENING IN THE IDENTIFICATION OF NOVEL PAN-ISOFORM INHIBITORS OF PYRUVATE DEHYDROGENASE KINASE
Descriptor:Heat shock protein HSP 90-alpha, ~{N}-[2-(ethylamino)-2-oxidanylidene-ethyl]-~{N}-(4-methoxyphenyl)-2,4-bis(oxidanyl)benzamide, SULFATE ION
Authors:Baker, L.M.
Deposit date:2016-10-18
Release date:2017-02-22
Last modified:2017-04-05
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
J. Med. Chem., 60, 2017
5M4H
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APPLICATION OF OFF-RATE SCREENING IN THE IDENTIFICATION OF NOVEL PAN-ISOFORM INHIBITORS OF PYRUVATE DEHYDROGENASE KINASE
Descriptor:Heat shock protein HSP 90-alpha, [2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone, SULFATE ION
Authors:Baker, L.M., Brough, P., Surgenor, A.
Deposit date:2016-10-18
Release date:2017-02-22
Last modified:2018-03-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
J. Med. Chem., 60, 2017
5M4K
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APPLICATION OF OFF-RATE SCREENING IN THE IDENTIFICATION OF NOVEL PAN-ISOFORM INHIBITORS OF PYRUVATE DEHYDROGENASE KINASE
Descriptor:[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, ...
Authors:Baker, L.M., Brough, P., Surgenor, A.
Deposit date:2016-10-18
Release date:2017-02-22
Last modified:2017-04-05
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
J. Med. Chem., 60, 2017
5M4M
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APPLICATION OF OFF-RATE SCREENING IN THE IDENTIFICATION OF NOVEL PAN-ISOFORM INHIBITORS OF PYRUVATE DEHYDROGENASE KINASE
Descriptor:[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, ~{N}-[4-[methyl(quinoxalin-6-ylmethyl)carbamoyl]phenyl]-2,4-bis(oxidanyl)-~{N}-(phenylmethyl)benzamide, ...
Authors:Baker, L.M., Brough, P., Surgenor, A.
Deposit date:2016-10-18
Release date:2017-02-22
Last modified:2017-04-05
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
J. Med. Chem., 60, 2017
5M4N
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APPLICATION OF OFF-RATE SCREENING IN THE IDENTIFICATION OF NOVEL PAN-ISOFORM INHIBITORS OF PYRUVATE DEHYDROGENASE KINASE
Descriptor:[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, [2,4-bis(oxidanyl)phenyl]-[(2~{S})-2-methyl-6-(3-methylquinolin-2-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]methanone, ...
Authors:Baker, L.M., Brough, P., Surgenor, A.
Deposit date:2016-10-18
Release date:2017-02-22
Last modified:2017-04-05
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
J. Med. Chem., 60, 2017
5M4P
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APPLICATION OF OFF-RATE SCREENING IN THE IDENTIFICATION OF NOVEL PAN-ISOFORM INHIBITORS OF PYRUVATE DEHYDROGENASE KINASE
Descriptor:[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, ~{N}-[4-(2-chloranyl-5-methyl-pyrimidin-4-yl)phenyl]-2,4-bis(oxidanyl)-~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide, ...
Authors:Baker, L.M., Brough, P., Surgenor, A.
Deposit date:2016-10-18
Release date:2017-02-22
Last modified:2018-10-24
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
J. Med. Chem., 60, 2017
5FNC
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DYNAMIC UNDOCKING AND THE QUASI-BOUND STATE AS TOOLS FOR DRUG DESIGN
Descriptor:HEAT SHOCK PROTEIN, HSP90-ALPHA, 6-CHLORO-4-N-[(4-METHYLPHENYL)METHYL]PYRIMIDINE- 2,4-DIAMINE, ...
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:2017-03-08
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Dynamic undocking and the quasi-bound state as tools for drug discovery.
Nat Chem, 9, 2017
5FND
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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:2017-03-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Dynamic undocking and the quasi-bound state as tools for drug discovery.
Nat Chem, 9, 2017
5FNF
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DYNAMIC UNDOCKING AND THE QUASI-BOUND STATE AS TOOLS FOR DRUG DESIGN
Descriptor:HEAT SHOCK PROTEIN, HSP90-ALPHA, SULFATE ION, ...
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:2017-03-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Dynamic undocking and the quasi-bound state as tools for drug discovery.
Nat Chem, 9, 2017
5DLS
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IDENTIFICATION OF NOVEL, IN VIVO ACTIVE CHK1 INHIBITORS UTILIZING STRUCTURE GUIDED DRUG DESIGN
Descriptor:Serine/threonine-protein kinase Chk1, 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
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:2015-11-25
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Identification of novel, in vivo active Chk1 inhibitors utilizing structure guided drug design.
Oncotarget, 6, 2015
2YE2
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HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL SCREENING
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, SULFATE ION, METHYL 2-(3,5-DIHYDROXYPHENYL)ETHANOATE
Authors:Roughley, S.D., Hubbard, R.E., Baker, L.M.
Deposit date:2011-03-25
Release date:2011-06-15
Last modified:2011-07-13
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
2YE3
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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:2011-07-13
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
2YE4
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HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL SCREENING
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, 1-(2,4-DIHYDROXY-PHENYL)-PROPAN-1-ONE
Authors:Roughley, S.D., Hubbard, R.E., Baker, L.M.
Deposit date:2011-03-25
Release date:2011-06-15
Last modified:2011-07-13
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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HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL SCREENING
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, 5-METHOXY-BENZENE-1,3-DIOL
Authors:Roughley, S.D., Hubbard, R.E., Baker, L.M.
Deposit date:2011-03-25
Release date:2011-06-15
Last modified:2011-07-13
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
2YE6
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HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL SCREENING
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, 2-AMINO-BENZAMIDE
Authors:Roughley, S.D., Hubbard, R.E., Baker, L.M.
Deposit date:2011-03-25
Release date:2011-06-15
Last modified:2011-07-13
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
2YE7
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HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL SCREENING
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, 2-[(3,5-DIMETHYL-1H-PYRAZOL-4-YL)SULFANYL]-5-METHYLSULFANYL-1,3,4-THIADIAZOLE
Authors:Roughley, S.D., Hubbard, R.E., Baker, L.M.
Deposit date:2011-03-25
Release date:2011-06-15
Last modified:2011-07-13
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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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:2011-07-13
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
2YE9
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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:2011-08-31
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
2YEA
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HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL SCREENING
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, 5-(HYDROXYMETHYL)-2-METHOXYPHENOL
Authors:Roughley, S.D., Hubbard, R.E., Baker, L.M.
Deposit date:2011-03-25
Release date:2011-06-15
Last modified:2011-07-13
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
2YEB
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HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL SCREENING
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, 1H-INDAZOL-6-OL, CHLORIDE ION
Authors:Roughley, S.D., Hubbard, R.E., Baker, L.M.
Deposit date:2011-03-25
Release date:2011-06-15
Last modified:2011-07-13
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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HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL SCREENING
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, SULFATE ION, 3-METHYL-1H-INDAZOL-6-OL
Authors:Roughley, S.D., Hubbard, R.E., Baker, L.M.
Deposit date:2011-03-25
Release date:2011-06-15
Last modified:2011-07-13
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
2YED
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HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL SCREENING
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, CHLORIDE ION, ADENINE
Authors:Roughley, S.D., Hubbard, R.E., Baker, L.M.
Deposit date:2011-03-25
Release date:2011-06-15
Last modified:2011-07-13
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
2YEE
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HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL SCREENING
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, SULFATE ION, 9-ETHYL-9H-PURIN-6-YLAMINE
Authors:Roughley, S.D., Hubbard, R.E., Baker, L.M.
Deposit date:2011-03-25
Release date:2011-06-15
Last modified:2011-08-31
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
2YEF
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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:2011-07-13
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
2YEG
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HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL SCREENING
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, 6-METHYLSULFANYL-9H-PURINE
Authors:Roughley, S.D., Hubbard, R.E., Baker, L.M.
Deposit date:2011-03-25
Release date:2011-06-15
Last modified:2011-07-13
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
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