Author results

1UUD
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NMR STRUCTURE OF A SYNTHETIC SMALL MOLECULE, RBT203, BOUND TO HIV-1 TAR RNA
Descriptor:RNA (5'-(*GP*GP*CP*AP*GP*AP*UP*CP*UP*GP*AP*GP *CP*CP*UP*GP*GP*GP*AP*GP*CP*UP*CP*UP*CP*UP*GP*CP*C) -3'), N-[2-(2-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO]METHYL}-4-METHOXYPHENOXY)ETHYL]GUANIDINE
Authors:Davis, B., Afshar, M., Varani, G., Karn, J., Murchie, A.I.H., Lentzen, G., Drysdale, M.J., Potter, A.J., Bower, J., Aboul-Ela, F.
Deposit date:2003-12-18
Release date:2004-03-15
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Rational Design of Inhibitors of HIV-1 Tar RNA Through the Stabilisation of Electrostatic "Hot Spots"
J.Mol.Biol., 336, 2004
1UUI
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NMR STRUCTURE OF A SYNTHETIC SMALL MOLECULE, RBT158, BOUND TO HIV-1 TAR RNA
Descriptor:5'-R(*GP*GP*CP*AP*GP*AP*UP*CP*UP*GP*AP*GP*CP* CP*UP*GP*GP*GP*AP*GP*CP*UP*CP*UP*CP*UP*GP*CP*C)-3', 4-[AMINO(IMINO)METHYL]-1-[2-(3-AMMONIOPROPOXY)-5-METHOXYBENZYL]PIPERAZIN-1-IUM
Authors:Davis, B., Afshar, M., Varani, G., Karn, J., Murchie, A.I.H., Lentzen, G., Drysdale, M.J., Potter, A.J., Bower, J., Aboul-Ela, F.
Deposit date:2003-12-19
Release date:2004-02-12
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Rational Design of Inhibitors of HIV-1 Tar RNA Through the Stabilisation of Electrostatic "Hot Spots"
J.Mol.Biol., 336, 2004
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
2BYH
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3-(5-CHLORO-2,4-DIHYDROXYPHENYL)-PYRAZOLE-4-CARBOXAMIDES AS INHIBITORS OF THE HSP90 MOLECULAR CHAPERONE
Descriptor:HEAT SHOCK PROTEIN HSP90-ALPHA, N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE
Authors:Brough, P.A., Barril, X., Beswick, M., Dymock, B.W., Drysdale, M.J., Wright, L., Grant, K., Massey, A., Surgenor, A., Workman, P.
Deposit date:2005-08-02
Release date:2005-10-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:3-(5-Chloro-2,4-Dihydroxyphenyl)-Pyrazole-4-Carboxamides as Inhibitors of the Hsp90 Molecular Chaperone.
Bioorg.Med.Chem.Lett., 15, 2005
2BYI
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3-(5-CHLORO-2,4-DIHYDROXYPHENYL)-PYRAZOLE-4-CARBOXAMIDES AS INHIBITORS OF THE HSP90 MOLECULAR CHAPERONE
Descriptor:HEAT SHOCK PROTEIN HSP90-ALPHA, 3-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID 4-SULFAMOYL-BENZYLAMIDE
Authors:Brough, P.A., Barril, X., Beswick, M., Dymock, B.W., Drysdale, M.J., Wright, L., Grant, K., Massey, A., Surgenor, A., Workman, P.
Deposit date:2005-08-02
Release date:2005-10-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:3-(5-Chloro-2,4-Dihydroxyphenyl)-Pyrazole-4-Carboxamides as Inhibitors of the Hsp90 Molecular Chaperone.
Bioorg.Med.Chem.Lett., 15, 2005
2CCS
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HUMAN HSP90 WITH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-3-YL)- BENZENE-1,2-DIOL
Descriptor:HEAT SHOCK PROTEIN HSP-90 ALPHA, 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL
Authors:Barril, X., Beswick, M.C., Collier, A., Drysdale, M.J., Dymock, B.W., Fink, A., Grant, K., Howes, R., Jordan, A.M., Massey, A., Surgenor, A., Wayne, J., Workman, P., Wright, L.
Deposit date:2006-01-18
Release date:2006-02-22
Last modified:2018-03-28
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:4-Amino derivatives of the Hsp90 inhibitor CCT018159.
Bioorg. Med. Chem. Lett., 16, 2006
2CCT
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HUMAN HSP90 WITH 5-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-4-PIPERAZIN-1-YL- 2H-PYRAZOLE-3-CARBOXYLIC ACID ETHYLAMIDE
Descriptor:HEAT SHOCK PROTEIN HSP-90 ALPHA, 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1-YL-1H-PYRAZOLE-3-CARBOXAMIDE
Authors:Barril, X., Beswick, M.C., Collier, A., Drysdale, M.J., Dymock, B.W., Fink, A., Grant, K., Howes, R., Jordan, A.M., Massey, A., Surgenor, A., Wayne, J., Workman, P., Wright, L.
Deposit date:2006-01-18
Release date:2006-02-22
Last modified:2018-03-28
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:4-Amino derivatives of the Hsp90 inhibitor CCT018159.
Bioorg. Med. Chem. Lett., 16, 2006
2CCU
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HUMAN HSP90 WITH 4-CHLORO-6-(4-(4-(4-METHANESULPHONYL-BENZYL)- PIERAZIN-1-YL)-1H-PYRAZOL-3-YL)-BENZENE-1,3-DIOL
Descriptor:HEAT SHOCK PROTEIN HSP-90 ALPHA, 4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1-YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL
Authors:Barril, X., Beswick, M.C., Collier, A., Drysdale, M.J., Dymock, B.W., Fink, A., Grant, K., Howes, R., Jordan, A.M., Massey, A., Surgenor, A., Wayne, J., Workman, P., Wright, L.
Deposit date:2006-01-18
Release date:2006-02-22
Last modified:2018-03-28
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:4-Amino derivatives of the Hsp90 inhibitor CCT018159.
Bioorg. Med. Chem. Lett., 16, 2006
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
2WI1
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ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90 CHAPERONE
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION, 4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine
Authors:Brough, P.A., Barril, X., Borgognoni, J., Chene, P., Davies, N.G.M., Davis, B., Drysdale, M.J., Dymock, B., Eccles, S.A., Garcia-Echeverria, C., Fromont, C., Hayes, A., Hubbard, R.E., Jordan, A.M., Rugaard-Jensen, M., Massey, A., Merret, A., Padfield, A., Parsons, R., Radimerski, T., Raynaud, F.I., Robertson, A., Roughley, S.D., Schoepfer, J., Simmonite, H., Surgenor, A., Valenti, M., Walls, S., Webb, P., Wood, M., Workman, P., Wright, L.M.
Deposit date:2009-05-08
Release date:2009-07-28
Last modified:2011-08-10
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
2WI2
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ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90 CHAPERONE
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, DIMETHYL SULFOXIDE, 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
Authors:Brough, P.A., Barril, X., Borgognoni, J., Chene, P., Davies, N.G.M., Davis, B., Drysdale, M.J., Dymock, B., Eccles, S.A., Garcia-Echeverria, C., Fromont, C., Hayes, A., Hubbard, R.E., Jordan, A.M., Rugaard-Jensen, M., Massey, A., Merret, A., Padfield, A., Parsons, R., Radimerski, T., Raynaud, F.I., Robertson, A., Roughley, S.D., Schoepfer, J., Simmonite, H., Surgenor, A., Valenti, M., Walls, S., Webb, P., Wood, M., Workman, P., Wright, L.M.
Deposit date:2009-05-08
Release date:2009-07-28
Last modified:2011-08-10
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
2WI3
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ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90 CHAPERONE
Descriptor:HEAT SHOCK PROTEIN, HSP 90-ALPHA, MAGNESIUM ION, ...
Authors:Brough, P.A., Barril, X., Borgognoni, J., Chene, P., Davies, N.G.M., Davis, B., Drysdale, M.J., Dymock, B., Eccles, S.A., Garcia-Echeverria, C., Fromont, C., Hayes, A., Hubbard, R.E., Jordan, A.M., Rugaard-Jensen, M., Massey, A., Merret, A., Padfield, A., Parsons, R., Radimerski, T., Raynaud, F.I., Robertson, A., Roughley, S.D., Schoepfer, J., Simmonite, H., Surgenor, A., Valenti, M., Walls, S., Webb, P., Wood, M., Workman, P., Wright, L.M.
Deposit date:2009-05-08
Release date:2009-07-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
2WI4
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ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90 CHAPERONE
Descriptor:HEAT SHOCK PROTEIN, HSP 90-ALPHA, 4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine
Authors:Brough, P.A., Barril, X., Borgognoni, J., Chene, P., Davies, N.G.M., Davis, B., Drysdale, M.J., Dymock, B., Eccles, S.A., Garcia-Echeverria, C., Fromont, C., Hayes, A., Hubbard, R.E., Jordan, A.M., Rugaard-Jensen, M., Massey, A., Merret, A., Padfield, A., Parsons, R., Radimerski, T., Raynaud, F.I., Robertson, A., Roughley, S.D., Schoepfer, J., Simmonite, H., Surgenor, A., Valenti, M., Walls, S., Webb, P., Wood, M., Workman, P., Wright, L.M.
Deposit date:2009-05-08
Release date:2009-07-28
Last modified:2011-08-10
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
2WI5
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ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90 CHAPERONE
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE
Authors:Brough, P.A., Barril, X., Borgognoni, J., Chene, P., Davies, N.G.M., Davis, B., Drysdale, M.J., Dymock, B., Eccles, S.A., Garcia-Echeverria, C., Fromont, C., Hayes, A., Hubbard, R.E., Jordan, A.M., Rugaard-Jensen, M., Massey, A., Merret, A., Padfield, A., Parsons, R., Radimerski, T., Raynaud, F.I., Robertson, A., Roughley, S.D., Schoepfer, J., Simmonite, H., Surgenor, A., Valenti, M., Walls, S., Webb, P., Wood, M., Workman, P., Wright, L.M.
Deposit date:2009-05-08
Release date:2009-07-28
Last modified:2011-08-10
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
2WI6
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ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90 CHAPERONE
Descriptor:HEAT SHOCK PROTEIN, HSP90-ALPHA, 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE
Authors:Brough, P.A., Barril, X., Borgognoni, J., Chene, P., Davies, N.G.M., Davis, B., Drysdale, M.J., Dymock, B., Eccles, S.A., Garcia-Echeverria, C., Fromont, C., Hayes, A., Hubbard, R.E., Jordan, A.M., Rugaard-Jensen, M., Massey, A., Merret, A., Padfield, A., Parsons, R., Radimerski, T., Raynaud, F.I., Robertson, A., Roughley, S.D., Schoepfer, J., Simmonite, H., Surgenor, A., Valenti, M., Walls, S., Webb, P., Wood, M., Workman, P., Wright, L.M.
Deposit date:2009-05-08
Release date:2009-07-28
Last modified:2011-08-10
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
2WI7
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ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90 CHAPERONE
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
Authors:Brough, P.A., Barril, X., Borgognoni, J., Chene, P., Davies, N.G.M., Davis, B., Drysdale, M.J., Dymock, B., Eccles, S.A., Garcia-Echeverria, C., Fromont, C., Hayes, A., Hubbard, R.E., Jordan, A.M., Rugaard-Jensen, M., Massey, A., Merret, A., Padfield, A., Parsons, R., Radimerski, T., Raynaud, F.I., Robertson, A., Roughley, S.D., Schoepfer, J., Simmonite, H., Surgenor, A., Valenti, M., Walls, S., Webb, P., Wood, M., Workman, P., Wright, L.M.
Deposit date:2009-05-08
Release date:2009-07-28
Last modified:2011-08-10
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone.
J.Med.Chem., 52, 2009
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
4FCR
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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, 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide
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 (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
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
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
2UZB
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CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A THIAZOLIDINONE INHIBITOR
Descriptor:CELL DIVISION PROTEIN KINASE 2, CYCLIN-A2, 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE
Authors:Richardson, C.M., Dokurno, P., Murray, J.B., Surgenor, A.E.
Deposit date:2007-04-27
Release date:2007-06-26
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of a Potent Cdk2 Inhibitor with a Novel Binding Mode, Using Virtual Screening and Initial, Structure-Guided Lead Scoping.
Bioorg.Med.Chem.Lett., 17, 2007
2UZD
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CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A THIAZOLIDINONE INHIBITOR
Descriptor:CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE
Authors:Richardson, C.M., Dokurno, P., Murray, J.B., Surgenor, A.E.
Deposit date:2007-04-27
Release date:2007-06-26
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.72 Å)
Cite:Discovery of a Potent Cdk2 Inhibitor with a Novel Binding Mode, Using Virtual Screening and Initial, Structure-Guided Lead Scoping.
Bioorg.Med.Chem.Lett., 17, 2007
2UZE
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CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED WITH A THIAZOLIDINONE INHIBITOR
Descriptor:CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID
Authors:Richardson, C.M., Dokurno, P., Murray, J.B., Surgenor, A.E.
Deposit date:2007-04-27
Release date:2007-06-26
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of a Potent Cdk2 Inhibitor with a Novel Binding Mode, Using Virtual Screening and Initial, Structure-Guided Lead Scoping.
Bioorg.Med.Chem.Lett., 17, 2007
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