Author results

2BSM
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NOVEL, POTENT SMALL MOLECULE INHIBITORS OF THE MOLECULAR CHAPERONE HSP90 DISCOVERED THROUGH STRUCTURE-BASED DESIGN
Descriptor:HEAT SHOCK PROTEIN HSP90-ALPHA, 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE
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:2018-02-28
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
2BT0
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NOVEL, POTENT SMALL MOLECULE INHIBITORS OF THE MOLECULAR CHAPERONE HSP90 DISCOVERED THROUGH STRUCTURE-BASED DESIGN
Descriptor:HEAT SHOCK PROTEIN HSP90-ALPHA, 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL
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:2018-02-28
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
2C1A
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STRUCTURE OF CAMP-DEPENDENT PROTEIN KINASE COMPLEXED WITH ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO) ETHYL)AMIDE
Descriptor:CAMP-DEPENDENT PROTEIN KINASE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR, ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE
Authors:Collins, I., Caldwell, J., Fonseca, T., Donald, A., Bavetsias, V., Hunter, L.J., Garrett, M.D., Rowlands, M.G., Aherne, G.W., Davies, T.G., Berdini, V., Woodhead, S.J., Seavers, L.C.A., Wyatt, P.G., Workman, P., McDonald, E.
Deposit date:2005-09-12
Release date:2005-11-02
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure-based design of isoquinoline-5-sulfonamide inhibitors of protein kinase B.
Bioorg. Med. Chem., 14, 2006
2C1B
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STRUCTURE OF CAMP-DEPENDENT PROTEIN KINASE COMPLEXED WITH (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE
Descriptor:CAMP-DEPENDENT PROTEIN KINASE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR, (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE
Authors:Collins, I., Caldwell, J., Fonseca, T., Donald, A., Bavetsias, V., Hunter, L.J., Garrett, M.D., Rowlands, M.G., Aherne, G.W., Davies, T.G., Berdini, V., Woodhead, S.J., Seavers, L.C.A., Wyatt, P.G., Workman, P., McDonald, E.
Deposit date:2005-09-12
Release date:2005-11-02
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based design of isoquinoline-5-sulfonamide inhibitors of protein kinase B.
Bioorg. Med. Chem., 14, 2006
2UWD
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INHIBITION OF THE HSP90 MOLECULAR CHAPERONE IN VITRO AND IN VIVO BY NOVEL, SYNTHETIC, POTENT RESORCINYLIC PYRAZOLE, ISOXAZOLE AMIDE ANALOGS
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION, SULFATE ION, ...
Authors:Sharp, S.Y., Prodromou, C., Boxall, K., Powers, M.V., Holmes, J.L., Box, G., Matthews, T.P., Cheung, K.M., Kalusa, A., James, K., Hayes, A., Hardcastle, A., Dymock, B., Brough, P.A., Barril, X., Cansfield, J.E., Wright, L.M., Surgenor, A., Foloppe, N., Aherne, W., Pearl, L., Jones, K., McDonald, E., Raynaud, F., Eccles, S., Drysdale, M., Workman, P.
Deposit date:2007-03-20
Release date:2007-04-24
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Inhibition of the heat shock protein 90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole/isoxazole amide analogues.
Mol. Cancer Ther., 6, 2007
2VCI
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4,5 DIARYL ISOXAZOLE HSP90 CHAPERONE INHIBITORS: POTENTIAL THERAPEUTIC AGENTS FOR THE TREATMENT OF CANCER
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, 5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE
Authors:Brough, P.A., Aherne, W., Barril, X., Borgognoni, J., Boxal, K., Cansfield, J.E., Cheung, K.M., Collins, I., Davies, N.G.M., Drysdale, M.J., Dymock, B., Eccles, S.A., Finch, H., Fink, A., Hayes, A., Howes, R., Hubbard, R.E., James, K., Jordan, A.M., Lockie, A., Martins, V., Massey, A., Matthews, T.P., McDonald, E., Northfield, C.J., Pearl, L.H., Prodromou, C., Ray, S., Raynaud, F.I., Roughley, S.D., Sharp, S.Y., Surgenor, A., Walmsley, D.L., Webb, P., Wood, M., Workman, P., Wright, L.
Deposit date:2007-09-24
Release date:2007-12-11
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer.
J. Med. Chem., 51, 2008
2VCJ
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4,5 DIARYL ISOXAZOLE HSP90 CHAPERONE INHIBITORS: POTENTIAL THERAPEUTIC AGENTS FOR THE TREATMENT OF CANCER
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide
Authors:Brough, P.A., Aherne, W., Barril, X., Borgognoni, J., Boxal, K., Cansfield, J.E., Cheung, K.M., Collins, I., Davies, N.G.M., Drysdale, M.J., Dymock, B., Eccles, S.A., Finch, H., Fink, A., Hayes, A., Howes, R., Hubbard, R.E., James, K., Jordan, A.M., Lockie, A., Martins, V., Massey, A., Matthews, T.P., McDonald, E., Northfield, C.J., Pearl, L.H., Prodromou, C., Ray, S., Raynaud, F.I., Roughley, S.D., Sharp, S.Y., Surgenor, A., Walmsley, D.L., Webb, P., Wood, M., Workman, P., Wright, L.
Deposit date:2007-09-24
Release date:2007-12-11
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer.
J. Med. Chem., 51, 2008
2A4F
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SYNTHESIS AND ACTIVITY OF N-AXYL AZACYCLIC UREA HIV-1 PROTEASE INHIBITORS WITH HIGH POTENCY AGAINST MULTIPLE DRUG RESISTANT VIRAL STRAINS.
Descriptor:Pol polyprotein, (5R,6R)-5-BENZYL-6-HYDROXY-2,4-BIS(4-HYDROXY-3-METHOXYBENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4-TRIAZEPAN-3-ONE
Authors:Zhao, C., Sham, H., Sun, M., Lin, S., Stoll, V., Stewart, K.D., Mo, H., Vasavanonda, S., Saldivar, A., McDonald, E.
Deposit date:2005-06-28
Release date:2005-09-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Synthesis and activity of N-acyl azacyclic urea HIV-1 protease inhibitors with high potency against multiple drug resistant viral strains
Bioorg.Med.Chem.Lett., 15, 2005
5MHQ
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CCT068127 IN COMPLEX WITH CDK2
Descriptor:Cyclin-dependent kinase 2, (2~{R},3~{S})-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol
Authors:Whittaker, S.R., Barlow, C., Martin, M.P., Mancusi, C., Wagner, S., Barrie, E., te Poele, R., Sharp, S., Brown, N., Wilson, S., Clarke, P., Walton, M.I., MacDonald, E., Blagg, J., Noble, M.E.M., Garrett, M.D., Workman, P.
Deposit date:2016-11-25
Release date:2017-12-20
Last modified:2018-03-14
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Molecular profiling and combinatorial activity of CCT068127: a potent CDK2 and CDK9 inhibitor.
Mol Oncol, 12, 2018
1HXW
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HIV-1 PROTEASE DIMER COMPLEXED WITH A-84538
Descriptor:HIV-1 PROTEASE, RITONAVIR
Authors:Park, C.H., Nienaber, V., Kong, X.P.
Deposit date:1997-01-24
Release date:1998-02-04
Last modified:2013-02-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:ABT-538 is a potent inhibitor of human immunodeficiency virus protease and has high oral bioavailability in humans.
Proc.Natl.Acad.Sci.USA, 92, 1995
1PRO
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HIV-1 PROTEASE DIMER COMPLEXED WITH A-98881
Descriptor:HIV-1 PROTEASE, (5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXYBENZYL)-1,5-DIBENZYL-3-OXO-6-HYDROXY-1,2,4-TRIAZACYCLOHEPTANE
Authors:Park, C.H., Kong, X.P., Dealwis, C.G.
Deposit date:1995-07-18
Release date:1996-08-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A novel, picomolar inhibitor of human immunodeficiency virus type 1 protease.
J.Med.Chem., 39, 1996
2BRC
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STRUCTURE OF A HSP90 INHIBITOR BOUND TO THE N-TERMINUS OF YEAST HSP90.
Descriptor:ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL
Authors:Roe, S.M., Pearl, L.H., Prodromou, C.
Deposit date:2005-05-04
Release date:2005-09-29
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:The identification, synthesis, protein crystal structure and in vitro biochemical evaluation of a new 3,4-diarylpyrazole class of Hsp90 inhibitors.
Bioorg. Med. Chem. Lett., 15, 2005
2BRE
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STRUCTURE OF A HSP90 INHIBITOR BOUND TO THE N-TERMINUS OF YEAST HSP90.
Descriptor:ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, 4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL
Authors:Roe, S.M., Pearl, L.H., Prodromou, C.
Deposit date:2005-05-04
Release date:2005-09-29
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:The identification, synthesis, protein crystal structure and in vitro biochemical evaluation of a new 3,4-diarylpyrazole class of Hsp90 inhibitors.
Bioorg. Med. Chem. Lett., 15, 2005
2X6D
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AURORA-A BOUND TO AN INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE 6, SULFATE ION, 6-BROMO-7-[4-(4-CHLOROBENZYL)PIPERAZIN-1-YL]-2-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]-3H-IMIDAZO[4,5-B]PYRIDINE
Authors:Kosmopoulou, M., Bayliss, R.
Deposit date:2010-02-17
Release date:2010-07-07
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2.796 Å)
Cite:Imidazo[4,5-b]pyridine derivatives as inhibitors of Aurora kinases: lead optimization studies toward the identification of an orally bioavailable preclinical development candidate.
J. Med. Chem., 53, 2010
2X6E
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AURORA-A BOUND TO AN INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE 6, 6-BROMO-7-{4-[(5-METHYLISOXAZOL-3-YL)METHYL]PIPERAZIN-1-YL}-2-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-IMIDAZO[4,5-B]PYRIDINE
Authors:Kosmopoulou, M., Bayliss, R.
Deposit date:2010-02-17
Release date:2010-07-07
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (3.35 Å)
Cite:Imidazo[4,5-b]pyridine derivatives as inhibitors of Aurora kinases: lead optimization studies toward the identification of an orally bioavailable preclinical development candidate.
J. Med. Chem., 53, 2010
2XNE
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STRUCTURE OF AURORA-A BOUND TO AN IMIDAZOPYRAZINE INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE 6, 3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-amine
Authors:Kosmopoulou, M., Bayliss, R.
Deposit date:2010-08-02
Release date:2010-09-22
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure-based design of imidazo[1,2-a]pyrazine derivatives as selective inhibitors of Aurora-A kinase in cells.
Bioorg. Med. Chem. Lett., 20, 2010
2XNG
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STRUCTURE OF AURORA-A BOUND TO A SELECTIVE IMIDAZOPYRAZINE INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE 6, N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide
Authors:Kosmopoulou, M., Bayliss, R.
Deposit date:2010-08-02
Release date:2010-09-22
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2.605 Å)
Cite:Structure-based design of imidazo[1,2-a]pyrazine derivatives as selective inhibitors of Aurora-A kinase in cells.
Bioorg. Med. Chem. Lett., 20, 2010
1N49
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VIABILITY OF A DRUG-RESISTANT HIV-1 PROTEASE VARIANT: STRUCTURAL INSIGHTS FOR BETTER ANTI-VIRAL THERAPY
Descriptor:Protease, RITONAVIR
Authors:Prabu-Jeyabalan, M., Nalivaika, E.A., King, N.M., Schiffer, C.A.
Deposit date:2002-10-30
Release date:2003-01-07
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Viability of a Drug-Resistant Human Immunodeficiency Virus Type 1 Protease Variant: Structural Insights for Better Antiviral Therapy
J.VIROL., 77, 2003