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2VIN
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BU of 2vin by Molmil
Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator
Descriptor: (2R)-1-(2,6-dimethylphenoxy)propan-2-amine, 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
2VIP
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BU of 2vip by Molmil
Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator
Descriptor: 4-(2-AMINOETHOXY)-3,5-DICHLORO-N-[3-(1-METHYLETHOXY)PHENYL]BENZAMIDE, 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
2VIW
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BU of 2viw by Molmil
Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator
Descriptor: 4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide, ACETATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B
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
2VIV
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BU of 2viv by Molmil
Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator
Descriptor: 4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide, ACETATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B
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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BU of 2viq by Molmil
Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator
Descriptor: 4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide, ACETATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B
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
2VIO
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BU of 2vio by Molmil
Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator
Descriptor: 4-(2-aminoethoxy)-3,5-dichlorobenzoic acid, ACETATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B
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
2VA7
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BU of 2va7 by Molmil
X-ray crystal structure of beta secretase complexed with compound 27
Descriptor: (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, BETA-SECRETASE 1 ., IODIDE ION
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:2023-12-13
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
2VA5
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BU of 2va5 by Molmil
X-ray crystal structure of beta secretase complexed with compound 8c
Descriptor: 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one, BETA-SECRETASE 1 ., IODIDE ION
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:2023-12-13
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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BU of 2va6 by Molmil
X-ray crystal structure of beta secretase complexed with compound 24
Descriptor: (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, BETA SECRETASE 1, IODIDE ION
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:2023-12-13
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
2XDK
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BU of 2xdk by Molmil
Structure of HSP90 with small molecule inhibitor bound
Descriptor: 2-AMINO-4-PYRIDYL-PYRIMIDINE, HEAT SHOCK PROTEIN HSP 90-ALPHA
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
2XHT
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BU of 2xht by Molmil
Structure of HSP90 with small molecule inhibitor bound
Descriptor: (3-TERT-BUTYL-4-HYDROXYPHENYL)MORPHOLIN-4-YL-METHANONE, HEAT SHOCK PROTEIN HSP 90-ALPHA
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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BU of 2xhx by Molmil
Structure of HSP90 with small molecule inhibitor bound
Descriptor: 2-TERT-BUTYL-4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)PHENOL, HEAT SHOCK PROTEIN HSP 90-ALPHA
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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BU of 2xk2 by Molmil
Structure of HSP90 with small molecule inhibitor bound
Descriptor: ADENOSINE-5'-DIPHOSPHATE, HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION
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
2XHR
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BU of 2xhr by Molmil
Structure of HSP90 with small molecule inhibitor bound
Descriptor: 4-CHLORO-6-[2,4-DICHLORO-5-(2-MORPHOLIN-4-YLETHOXY)PHENYL]PYRIMIDIN-2-AMINE, HEAT SHOCK PROTEIN HSP 90-ALPHA
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
2XDS
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BU of 2xds by Molmil
Structure of HSP90 with small molecule inhibitor bound
Descriptor: 1-CHLORO-4-METHYLPHTHALAZINE, DIMETHYL SULFOXIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA
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
2XDL
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BU of 2xdl by Molmil
Structure of HSP90 with small molecule inhibitor bound
Descriptor: 2-METHYL-4-DIETHYLAMIDE-PHENOL, HEAT SHOCK PROTEIN HSP 90-ALPHA
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
2XDX
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BU of 2xdx by Molmil
Structure of HSP90 with small molecule inhibitor bound
Descriptor: 4-CHLORO-6-(2-METHOXYPHENYL)PYRIMIDIN-2-AMINE, HEAT SHOCK PROTEIN HSP 90-ALPHA
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
2XDU
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BU of 2xdu by Molmil
Structure of HSP90 with small molecule inhibitor bound
Descriptor: 1-CHLORO-4-METHYLPHTHALAZINE, DIMETHYL SULFOXIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA, ...
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
2OF0
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BU of 2of0 by Molmil
X-ray crystal structure of beta secretase complexed with compound 5
Descriptor: (2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol, Beta-secretase 1, DIMETHYL SULFOXIDE, ...
Authors:Patel, S.
Deposit date:2007-01-02
Release date:2007-03-13
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Application of fragment screening by X-ray crystallography to beta-Secretase.
J.Med.Chem., 50, 2007
2OHR
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BU of 2ohr by Molmil
X-ray crystal structure of beta secretase complexed with compound 6a
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Patel, S.
Deposit date:2007-01-10
Release date:2007-03-13
Last modified:2023-08-30
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
2OHL
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BU of 2ohl by Molmil
X-ray crystal structure of beta secretase complexed with 2-aminoquinoline
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ...
Authors:Patel, S.
Deposit date:2007-01-10
Release date:2007-03-13
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Application of fragment screening by X-ray crystallography to beta-Secretase.
J.Med.Chem., 50, 2007
2OHK
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BU of 2ohk by Molmil
X-ray crystal structure of beta secretase complexed with 1-amino-isoquinoline
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ...
Authors:Patel, S.
Deposit date:2007-01-10
Release date:2007-03-13
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Application of fragment screening by X-ray crystallography to beta-Secretase.
J.Med.Chem., 50, 2007
2OHU
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BU of 2ohu by Molmil
X-ray crystal structure of beta secretase complexed with compound 8b
Descriptor: Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ...
Authors:Patel, S.
Deposit date:2007-01-10
Release date:2007-03-13
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.35 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
2OHN
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BU of 2ohn by Molmil
X-ray crystal structure of beta secretase complexed with 4-(4-fluorobenzyl)piperidine
Descriptor: 4-(4-FLUOROBENZYL)PIPERIDINE, Beta-secretase 1, DIMETHYL SULFOXIDE, ...
Authors:Patel, S.
Deposit date:2007-01-10
Release date:2007-03-13
Last modified:2023-08-30
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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BU of 2ohp by Molmil
X-ray crystal structure of beta secretase complexed with compound 3
Descriptor: 6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE, Beta-secretase 1, DIMETHYL SULFOXIDE, ...
Authors:Patel, S.
Deposit date:2007-01-10
Release date:2007-05-01
Last modified:2023-08-30
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

 

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