Author results

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
5AMN
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THE DISCOVERY OF 2-SUBSTITUTED PHENOL QUINAZOLINES AS POTENT AND SELECTIVE RET KINASE INHIBITORS
Descriptor:PROTO-ONCOGENE TYROSINE-PROTEIN KINASE RECEPTOR RET, 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE, FORMIC ACID
Authors:Newton, R., Bowler, K., Burns, E.M., Chapman, P., Fairweather, E., Fritzl, S., Goldberg, K., Hamilton, N.M., Holt, S.V., Hopkins, G.V., Jones, S.D., Jordan, A.M., Lyons, A., McDonald, N.Q., Maguire, L.A., Mould, D.P., Purkiss, A.G., Small, H.F., Stowell, A., Thomson, G.J., Waddell, I.D., Waszkowycz, B., Watson, A.J., Ogilvie, D.J.
Deposit date:2015-03-11
Release date:2016-02-17
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:The discovery of 2-substituted phenol quinazolines as potent RET kinase inhibitors with improved KDR selectivity.
Eur J Med Chem, 112, 2016
5J3P
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CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN TYROSYL DNA PHOSPHODIESTERASE 2
Descriptor:Tyrosyl-DNA phosphodiesterase 2, MAGNESIUM ION, GLYCEROL
Authors:Hornyak, P., Pearl, L.H., Caldecott, K.W., Oliver, A.W.
Deposit date:2016-03-31
Release date:2016-05-04
Last modified:2016-07-06
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Mode of action of DNA-competitive small molecule inhibitors of tyrosyl DNA phosphodiesterase 2.
Biochem.J., 473, 2016
5J3S
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CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN TYROSYL DNA PHOSPHODIESTERASE 2 IN COMPLEX WITH A SMALL MOLECULE INHIBITOR
Descriptor:Tyrosyl-DNA phosphodiesterase 2, 2,4-dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile
Authors:Hornyak, P., Pearl, L.H., Caldecott, K.W., Oliver, A.W.
Deposit date:2016-03-31
Release date:2016-05-04
Last modified:2016-07-06
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Mode of action of DNA-competitive small molecule inhibitors of tyrosyl DNA phosphodiesterase 2.
Biochem.J., 473, 2016
5J3Z
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CRYSTAL STRUCTURE OF M2HTDP2-CAT IN COMPLEX WITH A SMALL MOLECULE INHIBITOR
Descriptor:Tyrosyl-DNA phosphodiesterase 2, 2,4-dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile, MAGNESIUM ION, ...
Authors:Hornyak, P., Pearl, L.H., Caldecott, K.W., Oliver, A.W.
Deposit date:2016-03-31
Release date:2016-05-04
Last modified:2016-07-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Mode of action of DNA-competitive small molecule inhibitors of tyrosyl DNA phosphodiesterase 2.
Biochem.J., 473, 2016
5J42
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CRYSTAL STRUCTURE OF M2HTDP2-CAT IN COMPLEX WITH A SMALL MOLECULE INHIBITOR
Descriptor:Tyrosyl-DNA phosphodiesterase 2, 10-(4-hydroxyphenyl)-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile, L(+)-TARTARIC ACID, ...
Authors:Hornyak, P., Pearl, L.H., Caldecott, K.W., Oliver, A.W.
Deposit date:2016-03-31
Release date:2016-05-04
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Mode of action of DNA-competitive small molecule inhibitors of tyrosyl DNA phosphodiesterase 2.
Biochem.J., 473, 2016
5LHB
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POLYADPRIBOSYL GLYCOSIDASE IN COMPLEX WITH PDD00017262
Descriptor:Poly(ADP-ribose) glycohydrolase, 1-(cyclopropylmethyl)-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]quinazoline-2,4-dione, SULFATE ION, ...
Authors:Tucker, J., Barkauskaite, E.
Deposit date:2016-07-10
Release date:2016-10-12
Last modified:2018-10-24
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:First-in-Class Chemical Probes against Poly(ADP-ribose) Glycohydrolase (PARG) Inhibit DNA Repair with Differential Pharmacology to Olaparib.
ACS Chem. Biol., 11, 2016
6HMK
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POLYADPRIBOSYL GLYCOHYDROLASE IN COMPLEX WITH PDD00016690
Descriptor:Poly(ADP-ribose) glycohydrolase, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Tucker, J.A., Barkauskaite, E.
Deposit date:2018-09-12
Release date:2018-11-14
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides.
J.Med.Chem., 61, 2018
6HML
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POLYADPRIBOSYL GLYCOSIDASE IN COMPLEX WITH PDD00017299
Descriptor:Poly(ADP-ribose) glycohydrolase, 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione, DIMETHYL SULFOXIDE, ...
Authors:Tucker, J.A., Barkauskaite, E.
Deposit date:2018-09-12
Release date:2018-11-14
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides.
J.Med.Chem., 61, 2018
6HMM
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POLYADPRIBOSYL GLYCOHYDROLASE IN COMPLEX WITH PDD00013907
Descriptor:Poly(ADP-ribose) glycohydrolase, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Tucker, J.A., Brassington, C., Hassall, G.
Deposit date:2018-09-12
Release date:2018-11-14
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides.
J.Med.Chem., 61, 2018
6HMN
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POLYADPRIBOSYL GLYCOSIDASE IN COMPLEX WITH PDD00014909
Descriptor:Poly(ADP-ribose) glycohydrolase, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Tucker, J.A., Brassington, C., Hassall, G.
Deposit date:2018-09-12
Release date:2018-11-14
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (2.87 Å)
Cite:Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides.
J.Med.Chem., 61, 2018