Author results

4V25
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VER-246608, A NOVEL PAN-ISOFORM ATP COMPETITIVE INHIBITOR OF PYRUVATE DEHYDROGENASE KINASE, DISRUPTS WARBURG METABOLISM AND INDUCES CONTEXT- DEPENDENT CYTOSTASIS IN CANCER CELLS
Descriptor:[PYRUVATE DEHYDROGENASE (ACETYL-TRANSFERRING)] KINASE ISOZYME 2, MITOCHONDRIAL, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, ...
Authors:Moore, J.D., Staniszewska, A., Shaw, T., D'Alessandro, J., Davis, B., Surgenor, A., Baker, L., Matassova, N., Murray, J., Macias, A., Brough, P., Wood, M., Mahon, P.C.
Deposit date:2014-10-06
Release date:2014-12-03
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Ver-246608, a Novel Pan-Isoform ATP Competitive Inhibitor of Pyruvate Dehydrogenase Kinase, Disrupts Warburg Metabolism and Induces Context-Dependent Cytostasis in Cancer Cells.
Oncotarget, 5, 2014
4V26
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VER-246608, A NOVEL PAN-ISOFORM ATP COMPETITIVE INHIBITOR OF PYRUVATE DEHYDROGENASE KINASE, DISRUPTS WARBURG METABOLISM AND INDUCES CONTEXT- DEPENDENT CYTOSTASIS IN CANCER CELLS
Descriptor:[PYRUVATE DEHYDROGENASE (ACETYL-TRANSFERRING)] KINASE ISOZYME 2, MITOCHONDRIAL, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, ...
Authors:Moore, J.D., Staniszewska, A., Shaw, T., D'Alessandro, J., Davis, B., Surgenor, A., Baker, L., Matassova, N., Murray, J., Macias, A., Brough, P., Wood, M., Mahon, P.C.
Deposit date:2014-10-06
Release date:2014-12-03
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Ver-246608, a Novel Pan-Isoform ATP Competitive Inhibitor of Pyruvate Dehydrogenase Kinase, Disrupts Warburg Metabolism and Induces Context-Dependent Cytostasis in Cancer Cells.
Oncotarget, 5, 2014
1Y8Y
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CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A PYRAZOLO[1,5-A]PYRIMIDINE INHIBITOR
Descriptor:Cell division protein kinase 2, (5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFONYLPHENYL)AMINE
Authors:Williamson, D.S., Parratt, M.J., Torrance, C.J., Bower, J.F., Moore, J.D., Richardson, C.M., Dokurno, P., Cansfield, A.D., Francis, G.L., Hebdon, R.J., Howes, R., Jackson, P.S., Lockie, A.M., Murray, J.B., Nunns, C.L., Powles, J., Robertson, A., Surgenor, A.E.
Deposit date:2004-12-14
Release date:2005-02-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.996 Å)
Cite:Structure-guided design of pyrazolo[1,5-a]pyrimidines as inhibitors of human cyclin-dependent kinase 2.
Bioorg.Med.Chem.Lett., 15, 2005
1Y91
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CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A PYRAZOLO[1,5-A]PYRIMIDINE INHIBITOR
Descriptor:Cell division protein kinase 2, 4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAMIDE
Authors:Williamson, D.S., Parratt, M.J., Torrance, C.J., Bower, J.F., Moore, J.D., Richardson, C.M., Dokurno, P., Cansfield, A.D., Francis, G.L., Hebdon, R.J., Howes, R., Jackson, P.S., Lockie, A.M., Murray, J.B., Nunns, C.L., Powles, J., Robertson, A., Surgenor, A.E.
Deposit date:2004-12-14
Release date:2005-02-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structure-guided design of pyrazolo[1,5-a]pyrimidines as inhibitors of human cyclin-dependent kinase 2.
Bioorg.Med.Chem.Lett., 15, 2005
2K3M
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RV1761C
Descriptor:Rv1761c, S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate
Authors:Page, R.C., Moore, J.D., Lee, S., Opella, S.J., Cross, T.A.
Deposit date:2008-05-14
Release date:2009-01-06
Last modified:2013-06-19
Method:SOLUTION NMR
Cite:Backbone structure of a small helical integral membrane protein: A unique structural characterization.
Protein Sci., 18, 2009
2XP3
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DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION
Descriptor:PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, DODECAETHYLENE GLYCOL, 5-(2-METHOXYPHENYL)-2-FUROIC ACID
Authors:Potter, A., Oldfield, V., Nunns, C., Fromont, C., Ray, S., Northfield, C.J., Bryant, C.J., Scrace, S.F., Robinson, D., Matossova, N., Baker, L., Dokurno, P., Surgenor, A.E., Davis, B.E., Richardson, C.M., Murray, J.B., Moore, J.D.
Deposit date:2010-08-25
Release date:2011-01-12
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
2XP4
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DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION
Descriptor:PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, DODECAETHYLENE GLYCOL, 2-phenyl-1H-imidazole-4-carboxylic acid
Authors:Potter, A., Oldfield, V., Nunns, C., Fromont, C., Ray, S., Northfield, C.J., Bryant, C.J., Scrace, S.F., Robinson, D., Matossova, N., Baker, L., Dokurno, P., Surgenor, A.E., Davis, B.E., Richardson, C.M., Murray, J.B., Moore, J.D.
Deposit date:2010-08-25
Release date:2011-01-12
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
2XP5
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DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION
Descriptor:PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, DODECAETHYLENE GLYCOL, 5-METHYL-2-PHENYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID
Authors:Potter, A., Oldfield, V., Nunns, C., Fromont, C., Ray, S., Northfield, C.J., Bryant, C.J., Scrace, S.F., Robinson, D., Matossova, N., Baker, L., Dokurno, P., Surgenor, A.E., Davis, B.E., Richardson, C.M., Murray, J.B., Moore, J.D.
Deposit date:2010-08-25
Release date:2011-01-12
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
2XP6
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DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION
Descriptor:PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, DODECAETHYLENE GLYCOL, 2-(3-CHLORO-PHENYL)-5-METHYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID
Authors:Potter, A., Oldfield, V., Nunns, C., Fromont, C., Ray, S., Northfield, C.J., Bryant, C.J., Scrace, S.F., Robinson, D., Matossova, N., Baker, L., Dokurno, P., Surgenor, A.E., Davis, B.E., Richardson, C.M., Murray, J.B., Moore, J.D.
Deposit date:2010-08-25
Release date:2011-01-12
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
2XP7
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DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION
Descriptor:PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, 2-PHENYL-1H-IMIDAZOLE-4,5-DICARBOXYLIC ACID, DODECAETHYLENE GLYCOL
Authors:Potter, A., Oldfield, V., Nunns, C., Fromont, C., Ray, S., Northfield, C.J., Bryant, C.J., Scrace, S.F., Robinson, D., Matossova, N., Baker, L., Dokurno, P., Surgenor, A.E., Davis, B.E., Richardson, C.M., Murray, J.B., Moore, J.D.
Deposit date:2010-08-25
Release date:2011-01-12
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
2XP8
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DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION
Descriptor:PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, DODECAETHYLENE GLYCOL, 4-(MORPHOLIN-4-YLCARBONYL)-2-PHENYL-1H-IMIDAZOLE-5-CARBOXYLIC ACID
Authors:Potter, A., Oldfield, V., Nunns, C., Fromont, C., Ray, S., Northfield, C.J., Bryant, C.J., Scrace, S.F., Robinson, D., Matossova, N., Baker, L., Dokurno, P., Surgenor, A.E., Davis, B.E., Richardson, C.M., Murray, J.B., Moore, J.D.
Deposit date:2010-08-25
Release date:2011-01-12
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
2XP9
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DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION
Descriptor:PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, DODECAETHYLENE GLYCOL, 4-[BENZYL(CARBOXYMETHYL)CARBAMOYL]-2-PHENYL-1H-IMIDAZOLE-5-CARBOXYLIC ACID
Authors:Potter, A., Oldfield, V., Nunns, C., Fromont, C., Ray, S., Northfield, C.J., Bryant, C.J., Scrace, S.F., Robinson, D., Matossova, N., Baker, L., Dokurno, P., Surgenor, A.E., Davis, B.E., Richardson, C.M., Murray, J.B., Moore, J.D.
Deposit date:2010-08-25
Release date:2011-01-12
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
2XPA
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DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION
Descriptor:PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, DODECAETHYLENE GLYCOL, 4-[(2-amino-2-oxoethyl)(methyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid
Authors:Potter, A., Oldfield, V., Nunns, C., Fromont, C., Ray, S., Northfield, C.J., Bryant, C.J., Scrace, S.F., Robinson, D., Matossova, N., Baker, L., Dokurno, P., Surgenor, A.E., Davis, B.E., Richardson, C.M., Murray, J.B., Moore, J.D.
Deposit date:2010-08-25
Release date:2011-01-12
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
2XPB
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DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION
Descriptor:PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1, DODECAETHYLENE GLYCOL, 5-[BENZYL(METHYL)CARBAMOYL]-2-(3-CHLOROPHENYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID
Authors:Potter, A., Oldfield, V., Nunns, C., Fromont, C., Ray, S., Northfield, C.J., Bryant, C.J., Scrace, S.F., Robinson, D., Matossova, N., Baker, L., Dokurno, P., Surgenor, A.E., Davis, B.E., Richardson, C.M., Murray, J.B., Moore, J.D.
Deposit date:2010-08-25
Release date:2011-01-12
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
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
3ODK
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DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION
Descriptor:Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid
Authors:Potter, A., Oldfield, V., Nunns, C., Fromont, C., Ray, S., Northfield, C.J., Bryant, C.J., Scrace, S.F., Robinson, D., Matossova, N., Baker, L., Dokurno, P., Surgenor, A.E., Davis, B.E., Richardson, C.M., Murray, J.B., Moore, J.D.
Deposit date:2010-08-11
Release date:2010-10-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of cell-active phenyl-imidazole Pin1 inhibitors by structure-guided fragment evolution.
Bioorg.Med.Chem.Lett., 20, 2010
4FCP
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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:2012-11-07
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
4FCQ
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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:Heat shock protein HSP 90-alpha, 4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
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:2012-11-07
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
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