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2VA5
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X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 8C
Descriptor:BETA-SECRETASE 1 ., IODIDE ION, 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one
Authors:Edwards, P.D., Albert, J.S., Sylvester, M., Aharony, D., Andisik, D., Callaghan, O., Campbell, J.B., Carr, R.A., Chessari, G., Congreve, M., Frederickson, M., Folmer, R.H.A., Geschwindner, S., Koether, G., Kolmodin, K., Krumrine, J., Mauger, R.C., Murray, C.W., Olsson, L., Patel, S., Spear, N., Tian, G.
Deposit date:2007-08-30
Release date:2007-11-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency.
J.Med.Chem., 50, 2007
2VA6
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X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 24
Descriptor:BETA SECRETASE 1, IODIDE ION, (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one
Authors:Edwards, P.D., Albert, J.S., Sylvester, M., Aharony, D., Andisik, D., Callaghan, O., Campbell, J.B., Carr, R.A., Chessari, G., Congreve, M., Frederickson, M., Folmer, R.H.A., Geschwindner, S., Koether, G., Kolmodin, K., Krumrine, J., Mauger, R.C., Murray, C.W., Olsson, L.L., Patel, S., Spear, N., Tian, G.
Deposit date:2007-08-30
Release date:2007-11-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency.
J.Med.Chem., 50, 2007
2VA7
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X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 27
Descriptor:BETA-SECRETASE 1 ., IODIDE ION, (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one
Authors:Edwards, P.D., Albert, J.S., Sylvester, M., Aharony, D., Andisik, D., Callaghan, O., Campbell, J.B., Carr, R.A., Chessari, G., Congreve, M., Frederickson, M., Folmer, R.H.A., Geschwindner, S., Koether, G., Kolmodin, K., Krumrine, J., Mauger, R.C., Murray, C.W., Olsson, L.L., Patel, S., Spear, N., Tian, G.
Deposit date:2007-08-30
Release date:2007-11-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency.
J.Med.Chem., 50, 2007
2VIN
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FRAGMENT-BASED DISCOVERY OF MEXILETINE DERIVATIVES AS ORALLY BIOAVAILABLE INHIBITORS OF UROKINASE-TYPE PLASMINOGEN ACTIVATOR
Descriptor:UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B, ACETATE ION, SULFATE ION, ...
Authors:Frederickson, M., Callaghan, O., Chessari, G., Congreve, M., Cowan, S.R., Matthews, J.E., McMenamin, R., Smith, D., Vinkovic, M., Wallis, N.G.
Deposit date:2007-12-05
Release date:2008-01-22
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator
J.Med.Chem., 51, 2008
2VIO
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FRAGMENT-BASED DISCOVERY OF MEXILETINE DERIVATIVES AS ORALLY BIOAVAILABLE INHIBITORS OF UROKINASE-TYPE PLASMINOGEN ACTIVATOR
Descriptor:UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B, ACETATE ION, 4-(2-aminoethoxy)-3,5-dichlorobenzoic acid
Authors:Frederickson, M., Callaghan, O., Chessari, G., Congreve, M., Cowan, S.R., Matthews, J.E., McMenamin, R., Smith, D., Vinkovic, M., Wallis, N.G.
Deposit date:2007-12-05
Release date:2008-01-22
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator
J.Med.Chem., 51, 2008
2VIP
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FRAGMENT-BASED DISCOVERY OF MEXILETINE DERIVATIVES AS ORALLY BIOAVAILABLE INHIBITORS OF UROKINASE-TYPE PLASMINOGEN ACTIVATOR
Descriptor:UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B, ACETATE ION, SULFATE ION, ...
Authors:Frederickson, M., Callaghan, O., Chessari, G., Congreve, M., Cowan, S.R., Matthews, J.E., McMenamin, R., Smith, D., Vinkovic, M., Wallis, N.G.
Deposit date:2007-12-05
Release date:2008-01-22
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator
J.Med.Chem., 51, 2008
2VIQ
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FRAGMENT-BASED DISCOVERY OF MEXILETINE DERIVATIVES AS ORALLY BIOAVAILABLE INHIBITORS OF UROKINASE-TYPE PLASMINOGEN ACTIVATOR
Descriptor:UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B, ACETATE ION, 4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide
Authors:Frederickson, M., Callaghan, O., Chessari, G., Congreve, M., Cowan, S.R., Matthews, J.E., McMenamin, R., Smith, D., Vinkovic, M., Wallis, N.G.
Deposit date:2007-12-05
Release date:2008-01-22
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (2 Å)
Cite:Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator.
J.Med.Chem., 51, 2008
2VIV
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FRAGMENT-BASED DISCOVERY OF MEXILETINE DERIVATIVES AS ORALLY BIOAVAILABLE INHIBITORS OF UROKINASE-TYPE PLASMINOGEN ACTIVATOR
Descriptor:UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B, ACETATE ION, 4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide
Authors:Frederickson, M., Callaghan, O., Chessari, G., Congreve, M., Cowan, S.R., Matthews, J.E., McMenamin, R., Smith, D., Vinkovic, M., Wallis, N.G.
Deposit date:2007-12-05
Release date:2008-01-22
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator.
J.Med.Chem., 51, 2008
2VIW
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FRAGMENT-BASED DISCOVERY OF MEXILETINE DERIVATIVES AS ORALLY BIOAVAILABLE INHIBITORS OF UROKINASE-TYPE PLASMINOGEN ACTIVATOR
Descriptor:UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B, ACETATE ION, 4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide
Authors:Frederickson, M., Callaghan, O., Chessari, G., Congreve, M., Cowan, S.R., Matthews, J.E., McMenamin, R., Smith, D., Vinkovic, M., Wallis, N.G.
Deposit date:2007-12-05
Release date:2008-01-22
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator.
J.Med.Chem., 51, 2008
2XDK
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STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, 2-AMINO-4-PYRIDYL-PYRIMIDINE
Authors:Murray, C.W., Carr, M.G., Callaghan, O., Chessari, G., Congreve, M., Cowan, S., Coyle, J.E., Downham, R., Figueroa, E., Frederickson, M., Graham, B., McMenamin, R., OBrien, M.A., Patel, S., Phillips, T.R., Williams, G., Woodhead, A.J., Woolford, A.J.A.
Deposit date:2010-05-04
Release date:2010-09-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
2XDL
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STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, 2-METHYL-4-DIETHYLAMIDE-PHENOL
Authors:Murray, C.W., Carr, M.G., Callaghan, O., Chessari, G., Congreve, M., Cowan, S., Coyle, J.E., Downham, R., Figueroa, E., Frederickson, M., Graham, B., McMenamin, R., OBrien, M.A., Patel, S., Phillips, T.R., Williams, G., Woodhead, A.J., Woolford, A.J.A.
Deposit date:2010-05-04
Release date:2010-09-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
2XDS
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STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, DIMETHYL SULFOXIDE, 1-CHLORO-4-METHYLPHTHALAZINE
Authors:Murray, C.W., Carr, M.G., Callaghan, O., Chessari, G., Congreve, M., Cowan, S., Coyle, J.E., Downham, R., Figueroa, E., Frederickson, M., Graham, B., McMenamin, R., OBrien, M.A., Patel, S., Phillips, T.R., Williams, G., Woodhead, A.J., Woolford, A.J.A.
Deposit date:2010-05-07
Release date:2010-09-01
Last modified:2013-04-24
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
2XDU
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STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION, DIMETHYL SULFOXIDE, ...
Authors:Murray, C.W., Carr, M.G., Callaghan, O., Chessari, G., Congreve, M., Cowan, S., Coyle, J.E., Downham, R., Figueroa, E., Frederickson, M., Graham, B., McMenamin, R., OBrien, M.A., Patel, S., Phillips, T.R., Williams, G., Woodhead, A.J., Woolford, A.J.A.
Deposit date:2010-05-07
Release date:2010-09-01
Last modified:2013-04-24
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
2XDX
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STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, 4-CHLORO-6-(2-METHOXYPHENYL)PYRIMIDIN-2-AMINE
Authors:Murray, C.W., Carr, M.G., Callaghan, O., Chessari, G., Congreve, M., Cowan, S., Coyle, J.E., Downham, R., Figueroa, E., Frederickson, M., Graham, B., McMenamin, R., O'Brien, M.A., Patel, S., Phillips, T.R., Williams, G., Woodhead, A.J., Woolford, A.J.A.
Deposit date:2010-05-10
Release date:2010-09-01
Last modified:2016-12-14
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
2XHR
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STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, 4-CHLORO-6-[2,4-DICHLORO-5-(2-MORPHOLIN-4-YLETHOXY)PHENYL]PYRIMIDIN-2-AMINE
Authors:Murray, C.W., Carr, M.G., Callaghan, O., Chessari, G., Congreve, M., Cowan, S., Coyle, J.E., Downham, R., Figueroa, E., Frederickson, M., Graham, B., McMenamin, R., OBrien, M.A., Patel, S., Phillips, T.R., Williams, G., Woodhead, A.J., Woolford, A.J.A.
Deposit date:2010-06-21
Release date:2010-09-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
2XHT
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STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, (3-TERT-BUTYL-4-HYDROXYPHENYL)MORPHOLIN-4-YL-METHANONE
Authors:Murray, C.W., Carr, M.G., Callaghan, O., Chessari, G., Congreve, M., Cowan, S., Coyle, J.E., Downham, R., Figueroa, E., Frederickson, M., Graham, B., McMenamin, R., OBrien, M.A., Patel, S., Phillips, T.R., Williams, G., Woodhead, A.J., Woolford, A.J.A.
Deposit date:2010-06-21
Release date:2010-09-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
2XHX
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STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, 2-TERT-BUTYL-4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)PHENOL
Authors:Murray, C.W., Carr, M.G., Callaghan, O., Chessari, G., Congreve, M., Cowan, S., Coyle, J.E., Downham, R., Figueroa, E., Frederickson, M., Graham, B., McMenamin, R., OBrien, M.A., Patel, S., Phillips, T.R., Williams, G., Woodhead, A.J., Woolford, A.J.A.
Deposit date:2010-06-21
Release date:2010-09-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.801 Å)
Cite:Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
2XK2
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STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION, ADENOSINE-5'-DIPHOSPHATE
Authors:Murray, C.W., Carr, M.G., Callaghan, O., Chessari, G., Congreve, M., Cowan, S., Coyle, J.E., Downham, R., Figueroa, E., Frederickson, M., Graham, B., McMenamin, R., OBrien, M.A., Patel, S., Phillips, T.R., Williams, G., Woodhead, A.J., Woolford, A.J.A.
Deposit date:2010-07-07
Release date:2010-09-01
Last modified:2013-04-24
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency.
J.Med.Chem., 53, 2010
2OF0
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X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 5
Descriptor:Beta-secretase 1, IODIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Patel, S.
Deposit date:2007-01-02
Release date:2007-03-13
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Application of fragment screening by X-ray crystallography to beta-Secretase.
J.Med.Chem., 50, 2007
2OHK
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X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH 1-AMINO-ISOQUINOLINE
Descriptor:Beta-secretase 1, IODIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Patel, S.
Deposit date:2007-01-10
Release date:2007-03-13
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Application of fragment screening by X-ray crystallography to beta-Secretase.
J.Med.Chem., 50, 2007
2OHL
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X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH 2-AMINOQUINOLINE
Descriptor:Beta-secretase 1, IODIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Patel, S.
Deposit date:2007-01-10
Release date:2007-03-13
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Application of fragment screening by X-ray crystallography to beta-Secretase.
J.Med.Chem., 50, 2007
2OHM
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X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH N~3~-BENZYLPYRIDINE-2,3-DIAMINE
Descriptor:Beta-secretase 1, IODIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Patel, S.
Deposit date:2007-01-10
Release date:2007-03-13
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Application of fragment screening by X-ray crystallography to beta-Secretase.
J.Med.Chem., 50, 2007
2OHN
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X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH 4-(4-FLUOROBENZYL)PIPERIDINE
Descriptor:Beta-secretase 1, IODIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Patel, S.
Deposit date:2007-01-10
Release date:2007-03-13
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Application of fragment screening by X-ray crystallography to beta-Secretase.
J.Med.Chem., 50, 2007
2OHP
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X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 3
Descriptor:Beta-secretase 1, IODIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Patel, S.
Deposit date:2007-01-10
Release date:2007-05-01
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase.
J.Med.Chem., 50, 2007
2OHQ
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X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 4
Descriptor:Beta-secretase 1, IODIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Patel, S.
Deposit date:2007-01-10
Release date:2007-03-13
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase.
J.Med.Chem., 50, 2007
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