Author results

6TMP
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RAPID OPTIMISATION OF FRAGMENTS AND HITS TO LEAD COMPOUNDS FROM SCREENING OF CRUDE REACTION MIXTURES
Descriptor:[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, MAGNESIUM ION, ...
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
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
6TMQ
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RAPID OPTIMISATION OF FRAGMENTS AND HITS TO LEAD COMPOUNDS FROM SCREENING OF CRUDE REACTION MIXTURES
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., 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
Method:X-RAY DIFFRACTION (2.112 Å)
Cite:Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
6TMZ
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RAPID OPTIMISATION OF FRAGMENTS AND HITS TO LEAD COMPOUNDS FROM SCREENING OF CRUDE REACTION MIXTURES
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., 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
Method:X-RAY DIFFRACTION (2.71 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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RAPID OPTIMISATION OF FRAGMENTS AND HITS TO LEAD COMPOUNDS FROM SCREENING OF CRUDE REACTION MIXTURES
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., 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
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
6TN2
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RAPID OPTIMISATION OF FRAGMENTS AND HITS TO LEAD COMPOUNDS FROM SCREENING OF CRUDE REACTION MIXTURES
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., 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
Method:X-RAY DIFFRACTION (1.768 Å)
Cite:Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
6TN4
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RAPID OPTIMISATION OF FRAGMENTS AND HITS TO LEAD COMPOUNDS FROM SCREENING OF CRUDE REACTION MIXTURES
Descriptor:Heat shock protein HSP 90-alpha, 2,4-bis(oxidanyl)benzamide, CHLORIDE ION
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
Method:X-RAY DIFFRACTION (1.274 Å)
Cite:Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
6TN5
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RAPID OPTIMISATION OF FRAGMENTS AND HITS TO LEAD COMPOUNDS FROM SCREENING OF CRUDE REACTION MIXTURES
Descriptor:Heat shock protein HSP 90-alpha, ~{N}-(4-aminocarbonylphenyl)-~{N}-methyl-2,4-bis(oxidanyl)benzamide, CHLORIDE ION
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
Method:X-RAY DIFFRACTION (1.165 Å)
Cite:Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
3KAB
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STRUCTURE-GUIDED DESIGN OF ALPHA-AMINO ACID-DERIVED PIN1 INHIBITORS
Descriptor:Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, DODECAETHYLENE GLYCOL, SULFATE ION, ...
Authors:Baker, L.M., Dokurno, P., Robinson, D.A., Surgenor, A.E., Murray, J.B., Potter, A.J., Moore, J.D.
Deposit date:2009-10-19
Release date:2009-12-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3KAC
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STRUCTURE-GUIDED DESIGN OF ALPHA-AMINO ACID-DERIVED PIN1 INHIBITORS
Descriptor:Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, 3-(1H-benzimidazol-2-yl)propanoic acid
Authors:Baker, L.M., Dokurno, P., Robinson, D.A., Surgenor, A.E., Murray, J.B., Potter, A.J., Moore, J.D.
Deposit date:2009-10-19
Release date:2009-12-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3KAD
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STRUCTURE-GUIDED DESIGN OF ALPHA-AMINO ACID-DERIVED PIN1 INHIBITORS
Descriptor:Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, 3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanine, DODECAETHYLENE GLYCOL
Authors:Baker, L.M., Dokurno, P., Robinson, D.A., Surgenor, A.E., Murray, J.B., Potter, A.J., Moore, J.D.
Deposit date:2009-10-19
Release date:2009-12-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3KAF
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STRUCTURE-GUIDED DESIGN OF ALPHA-AMINO ACID-DERIVED PIN1 INHIBITORS
Descriptor:Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, 3-(1H-benzimidazol-2-yl)-N-(1-benzothiophen-2-ylcarbonyl)-D-alanine
Authors:Baker, L.M., Dokurno, P., Robinson, D.A., Surgenor, A.E., Murray, J.B., Potter, A.J., Moore, J.D.
Deposit date:2009-10-19
Release date:2009-12-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3KAG
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STRUCTURE-GUIDED DESIGN OF ALPHA-AMINO ACID-DERIVED PIN1 INHIBITORS
Descriptor:Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, 3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbonyl]-D-alanine, DODECAETHYLENE GLYCOL
Authors:Baker, L.M., Dokurno, P., Robinson, D.A., Surgenor, A.E., Murray, J.B., Potter, A.J., Moore, J.D.
Deposit date:2009-10-19
Release date:2009-12-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3KAH
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STRUCTURE-GUIDED DESIGN OF ALPHA-AMINO ACID-DERIVED PIN1 INHIBITORS
Descriptor:Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, DODECAETHYLENE GLYCOL, 3-(1H-benzimidazol-2-yl)-N-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-D-alanine
Authors:Baker, L.M., Dokurno, P., Robinson, D.A., Surgenor, A.E., Murray, J.B., Potter, A.J., Moore, J.D.
Deposit date:2009-10-19
Release date:2009-12-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3KAI
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STRUCTURE-GUIDED DESIGN OF ALPHA-AMINO ACID-DERIVED PIN1 INHIBITORS
Descriptor:Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, DODECAETHYLENE GLYCOL, (2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]-3-naphthalen-2-yl-propanoic acid
Authors:Baker, L.M., Dokurno, P., Robinson, D.A., Surgenor, A.E., Murray, J.B., Potter, A.J., Moore, J.D.
Deposit date:2009-10-19
Release date:2009-12-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
3KCE
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STRUCTURE-GUIDED DESIGN OF ALPHA-AMINO ACID-DERIVED PIN1 INHIBITORS
Descriptor:Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, DODECAETHYLENE GLYCOL, 5-methyl-1H-indole-2-carboxylic acid
Authors:Baker, L.M., Dokurno, P., Robinson, D.A., Surgenor, A.E., Murray, J.B., Potter, A.J., Moore, J.D.
Deposit date:2009-10-21
Release date:2009-12-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
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:2019-11-06
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
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
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:2019-11-06
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:2019-11-06
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:2019-11-06
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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170172
PDB entries from 2020-10-21