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2ECP
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THE CRYSTAL STRUCTURE OF THE E. COLI MALTODEXTRIN PHOSPHORYLASE COMPLEX
Descriptor:MALTODEXTRIN PHOSPHORYLASE, ALPHA-ACARBOSE, PYRIDOXAL-5'-PHOSPHATE, ...
Authors:O'Reilly, M., Watson, K.A., Johnson, L.N.
Deposit date:1998-10-27
Release date:1999-06-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:The crystal structure of the Escherichia coli maltodextrin phosphorylase-acarbose complex.
Biochemistry, 38, 1999
2W1C
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STRUCTURE DETERMINATION OF AURORA KINASE IN COMPLEX WITH INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE 6, 4-{[2-(4-{[(4-FLUOROPHENYL)CARBONYL]AMINO}-1H-PYRAZOL-3-YL)-1H-BENZIMIDAZOL-6-YL]METHYL}MORPHOLIN-4-IUM
Authors:Howard, S., Berdini, V., Boulstridge, J.A., Carr, M.G., Cross, D.M., Curry, J., Devine, L.A., Early, T.R., Fazal, L., Gill, A.L., Heathcote, M., Maman, S., Matthews, J.E., McMenamin, R.L., Navarro, E.F., O'Brien, M.A., O'Reilly, M., Rees, D.C., Reule, M., Tisi, D., Williams, G., Vinkovic, M., Wyatt, P.G.
Deposit date:2008-10-17
Release date:2009-01-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.24 Å)
Cite:Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity.
J.Med.Chem., 52, 2009
2W1D
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STRUCTURE DETERMINATION OF AURORA KINASE IN COMPLEX WITH INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE 6, 2-(1H-pyrazol-3-yl)-1H-benzimidazole
Authors:Howard, S., Berdini, V., Boulstridge, J.A., Carr, M.G., Cross, D.M., Curry, J., Devine, L.A., Early, T.R., Fazal, L., Gill, A.L., Heathcote, M., Maman, S., Matthews, J.E., McMenamin, R.L., Navarro, E.F., O'Brien, M.A., O'Reilly, M., Rees, D.C., Reule, M., Tisi, D., Williams, G., Vinkovic, M., Wyatt, P.G.
Deposit date:2008-10-17
Release date:2009-01-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.97 Å)
Cite:Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity.
J.Med.Chem., 52, 2009
2W1E
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STRUCTURE DETERMINATION OF AURORA KINASE IN COMPLEX WITH INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE 6, 4-[(2-{4-[(PHENYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-5-YL)METHYL]MORPHOLIN-4-IUM
Authors:Howard, S., Berdini, V., Boulstridge, J.A., Carr, M.G., Cross, D.M., Curry, J., Devine, L.A., Early, T.R., Fazal, L., Gill, A.L., Heathcote, M., Maman, S., Matthews, J.E., McMenamin, R.L., Navarro, E.F., O'Brien, M.A., O'Reilly, M., Rees, D.C., Reule, M., Tisi, D., Williams, G., Vinkovic, M., Wyatt, P.G.
Deposit date:2008-10-17
Release date:2009-01-27
Last modified:2018-10-24
Method:X-RAY DIFFRACTION (2.93 Å)
Cite:Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity.
J.Med.Chem., 52, 2009
2W1F
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STRUCTURE DETERMINATION OF AURORA KINASE IN COMPLEX WITH INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE 6, N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE
Authors:Howard, S., Berdini, V., Boulstridge, J.A., Carr, M.G., Cross, D.M., Curry, J., Devine, L.A., Early, T.R., Fazal, L., Gill, A.L., Heathcote, M., Maman, S., Matthews, J.E., McMenamin, R.L., Navarro, E.F., O'Brien, M.A., O'Reilly, M., Rees, D.C., Reule, M., Tisi, D., Williams, G., Vinkovic, M., Wyatt, P.G.
Deposit date:2008-10-17
Release date:2009-01-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity.
J.Med.Chem., 52, 2009
2W1G
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STRUCTURE DETERMINATION OF AURORA KINASE IN COMPLEX WITH INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE 6, 2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-6-(MORPHOLIN-4-IUM-4-YLMETHYL)-1H-3,1-BENZIMIDAZOL-3-IUM
Authors:Howard, S., Berdini, V., Boulstridge, J.A., Carr, M.G., Cross, D.M., Curry, J., Devine, L.A., Early, T.R., Fazal, L., Gill, A.L., Heathcote, M., Maman, S., Matthews, J.E., McMenamin, R.L., Navarro, E.F., O'Brien, M.A., O'Reilly, M., Rees, D.C., Reule, M., Tisi, D., Williams, G., Vinkovic, M., Wyatt, P.G.
Deposit date:2008-10-17
Release date:2009-01-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.71 Å)
Cite:Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity.
J.Med.Chem., 52, 2009
2W1H
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FRAGMENT-BASED DISCOVERY OF THE PYRAZOL-4-YL UREA (AT9283), A MULTI- TARGETED KINASE INHIBITOR WITH POTENT AURORA KINASE ACTIVITY
Descriptor:CELL DIVISION PROTEIN KINASE 2, N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE
Authors:Howard, S., Berdini, V., Boulstridge, J.A., Carr, M.G., Cross, D.M., Curry, J., Devine, L.A., Early, T.R., Fazal, L., Gill, A.L., Heathcote, M., Maman, S., Matthews, J.E., McMenamin, R.L., Navarro, E.F., O'Brien, M.A., O'Reilly, M., Rees, D.C., Reule, M., Tisi, D., Williams, G., Vinkovic, M., Wyatt, P.G.
Deposit date:2008-10-17
Release date:2009-01-27
Last modified:2012-05-16
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity.
J.Med.Chem., 52, 2009
2W1I
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STRUCTURE DETERMINATION OF AURORA KINASE IN COMPLEX WITH INHIBITOR
Descriptor:JAK2, 4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM
Authors:Howard, S., Berdini, V., Boulstridge, J.A., Carr, M.G., Cross, D.M., Curry, J., Devine, L.A., Early, T.R., Fazal, L., Gill, A.L., Heathcote, M., Maman, S., Matthews, J.E., McMenamin, R.L., Navarro, E.F., O'Brien, M.A., O'Reilly, M., Rees, D.C., Reule, M., Tisi, D., Williams, G., Vinkovic, M., Wyatt, P.G.
Deposit date:2008-10-17
Release date:2009-01-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity.
J.Med.Chem., 52, 2009
4AUA
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LIGANDED X-RAY CRYSTAL STRUCTURE OF CYCLIN DEPENDENT KINASE 6 (CDK6)
Descriptor:CYCLIN-DEPENDENT KINASE 6, 1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone
Authors:Cho, Y.S., Angove, H., Brain, C., Chen, C.H.T., Cheng, R., Chopra, R., Chung, K., Congreve, M., Dagostin, C., Davis, D., Feltell, R., Giraldes, J., Hiscock, S., Kim, S., Kovats, S., Lagu, B., Lewry, K., Loo, A., Lu, Y., Luzzio, M., Maniara, W., Mcmenamin, R., Mortenson, P., Benning, R., O'Reilly, M., Rees, D., Shen, J., Smith, T., Wang, Y., Williams, G., Woolford, A., Wrona, W., Xu, M., Yang, F., Howard, S.
Deposit date:2012-05-15
Release date:2013-02-06
Last modified:2018-02-07
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors.
ACS Med Chem Lett, 3, 2012
6G8X
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FRAGMENT-BASED DISCOVERY OF A HIGHLY POTENT, ORALLY BIOAVAILABLE INHIBITOR WHICH MODULATES THE PHOSPHORYLATION AND CATALYTIC ACTIVITY OF ERK1/2
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, 4-chloranyl-1~{H}-indazol-3-amine
Authors:O'Reilly, M.
Deposit date:2018-04-10
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6G91
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FRAGMENT-BASED DISCOVERY OF A HIGHLY POTENT, ORALLY BIOAVAILABLE INHIBITOR WHICH MODULATES THE PHOSPHORYLATION AND CATALYTIC ACTIVITY OF ERK1/2
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, 5-chloranyl-~{N}-(oxan-4-yl)pyrimidin-2-amine
Authors:O'Reilly, M.
Deposit date:2018-04-10
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6G92
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FRAGMENT-BASED DISCOVERY OF A HIGHLY POTENT, ORALLY BIOAVAILABLE INHIBITOR WHICH MODULATES THE PHOSPHORYLATION AND CATALYTIC ACTIVITY OF ERK1/2
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, ~{N}-(1,5-dimethylpyrazol-4-yl)-5-methyl-pyrimidin-2-amine
Authors:O'Reilly, M.
Deposit date:2018-04-10
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6G93
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FRAGMENT-BASED DISCOVERY OF A HIGHLY POTENT, ORALLY BIOAVAILABLE INHIBITOR WHICH MODULATES THE PHOSPHORYLATION AND CATALYTIC ACTIVITY OF ERK1/2
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one
Authors:O'Reilly, M.
Deposit date:2018-04-10
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6G97
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FRAGMENT-BASED DISCOVERY OF A HIGHLY POTENT, ORALLY BIOAVAILABLE INHIBITOR WHICH MODULATES THE PHOSPHORYLATION AND CATALYTIC ACTIVITY OF ERK1/2
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3~{H}-isoindol-1-one
Authors:O'Reilly, M.
Deposit date:2018-04-10
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6G9A
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FRAGMENT-BASED DISCOVERY OF A HIGHLY POTENT, ORALLY BIOAVAILABLE INHIBITOR WHICH MODULATES THE PHOSPHORYLATION AND CATALYTIC ACTIVITY OF ERK1/2
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3~{H}-isoindol-1-one
Authors:O'Reilly, M.
Deposit date:2018-04-10
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6G9D
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FRAGMENT-BASED DISCOVERY OF A HIGHLY POTENT, ORALLY BIOAVAILABLE INHIBITOR WHICH MODULATES THE PHOSPHORYLATION AND CATALYTIC ACTIVITY OF ERK1/2
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, ~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]ethanamide
Authors:O'Reilly, M.
Deposit date:2018-04-10
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6G9H
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FRAGMENT-BASED DISCOVERY OF A HIGHLY POTENT, ORALLY BIOAVAILABLE INHIBITOR WHICH MODULATES THE PHOSPHORYLATION AND CATALYTIC ACTIVITY OF ERK1/2
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, ~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-methyl-ethanamide
Authors:O'Reilly, M.
Deposit date:2018-04-10
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6G9J
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FRAGMENT-BASED DISCOVERY OF A HIGHLY POTENT, ORALLY BIOAVAILABLE INHIBITOR WHICH MODULATES THE PHOSPHORYLATION AND CATALYTIC ACTIVITY OF ERK1/2
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide
Authors:O'Reilly, M.
Deposit date:2018-04-10
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6G9K
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FRAGMENT-BASED DISCOVERY OF A HIGHLY POTENT, ORALLY BIOAVAILABLE INHIBITOR WHICH MODULATES THE PHOSPHORYLATION AND CATALYTIC ACTIVITY OF ERK1/2
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]ethanamide
Authors:O'Reilly, M.
Deposit date:2018-04-11
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6G9M
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FRAGMENT-BASED DISCOVERY OF A HIGHLY POTENT, ORALLY BIOAVAILABLE INHIBITOR WHICH MODULATES THE PHOSPHORYLATION AND CATALYTIC ACTIVITY OF ERK1/2
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-(2-phenylpropan-2-yl)ethanamide
Authors:O'Reilly, M.
Deposit date:2018-04-11
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6G9N
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FRAGMENT-BASED DISCOVERY OF A HIGHLY POTENT, ORALLY BIOAVAILABLE INHIBITOR WHICH MODULATES THE PHOSPHORYLATION AND CATALYTIC ACTIVITY OF ERK1/2
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-methylphenyl)-2-oxidanyl-ethyl]propanamide
Authors:O'Reilly, M.
Deposit date:2018-04-11
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6GDM
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FRAGMENT-BASED DISCOVERY OF A HIGHLY POTENT, ORALLY BIOAVAILABLE INHIBITOR WHICH MODULATES THE PHOSPHORYLATION AND CATALYTIC ACTIVITY OF ERK1/2
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, DIMETHYL SULFOXIDE, ...
Authors:O'Reilly, M.
Deposit date:2018-04-24
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6GDQ
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FRAGMENT-BASED DISCOVERY OF A HIGHLY POTENT, ORALLY BIOAVAILABLE INHIBITOR WHICH MODULATES THE PHOSPHORYLATION AND CATALYTIC ACTIVITY OF ERK1/2
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, DIMETHYL SULFOXIDE, ...
Authors:O'Reilly, M.
Deposit date:2018-04-24
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6GE0
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FRAGMENT-BASED DISCOVERY OF A HIGHLY POTENT, ORALLY BIOAVAILABLE INHIBITOR WHICH MODULATES THE PHOSPHORYLATION AND CATALYTIC ACTIVITY OF ERK1/2
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, DIMETHYL SULFOXIDE, ...
Authors:O'Reilly, M.
Deposit date:2018-04-25
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
2VTA
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IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6-DICHLOROBENZOYLAMINO)-1H- PYRAZOLE-3-CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT KINASE INHIBITOR USING FRAGMENT-BASED X-RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG DESIGN.
Descriptor:CELL DIVISION PROTEIN KINASE 2, GLYCEROL, 1H-indazole
Authors:Wyatt, P.G., Woodhead, A.J., Boulstridge, J.A., Berdini, V., Carr, M.G., Cross, D.M., Danillon, D., Davis, D.J., Devine, L.A., Early, T.R., Feltell, R.E., Lewis, E.J., McMenamin, R.L., Navarro, E.F., O'Brien, M.A., O'Reilly, M., Reule, M., Saxty, G., Seavers, L.C.A., Smith, D., Squires, M.S., Trewartha, G., Walker, M.T., Woolford, A.J.
Deposit date:2008-05-13
Release date:2008-08-05
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design.
J.Med.Chem., 51, 2008
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