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4AXA
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BU of 4axa by Molmil
Structure of PKA-PKB chimera complexed with (1S)-2-amino-1-(4- chlorophenyl)-1-(4-(1H-pyrazol-4-yl)phenyl)ethan-1-ol
Descriptor: (2S)-2-(4-chlorophenyl)-2-hydroxy-2-[4-(1H-pyrazol-4-yl)phenyl]ethanaminium, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA
Authors:Davies, T.G, Yap, T.A, Walton, M.I, Grimshaw, K.M, tePoele, R.H, Eve, P.D, Valenti, M.R, deHavenBrandon, A.K, Martins, V, Zetterlund, A, Heaton, S.P, Heinzmann, K, Jones, P.S, Feltell, R.E, Reule, M, Woodhead, S.J, Lyons, J.F, Raynaud, F.I, Eccles, S.A, Workman, P, Thompson, N.T, Garrett, M.D.
Deposit date:2012-06-12
Release date:2012-07-25
Last modified:2013-02-06
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:At13148 is a Novel, Oral Multi-Agc Kinase Inhibitor with Potent Pharmacodynamic and Antitumor Activity.
Clin.Cancer Res., 18, 2012
5OQW
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BU of 5oqw by Molmil
XIAP in complex with small molecule
Descriptor: 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone, E3 ubiquitin-protein ligase XIAP, SODIUM ION, ...
Authors:Williams, P.A.
Deposit date:2017-08-14
Release date:2018-06-27
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:ASTX660, a Novel Non-peptidomimetic Antagonist of cIAP1/2 and XIAP, Potently Induces TNF alpha-Dependent Apoptosis in Cancer Cell Lines and Inhibits Tumor Growth.
Mol. Cancer Ther., 17, 2018
7AUV
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BU of 7auv by Molmil
The structure of ERK2 in complex with dual inhibitor ASTX029
Descriptor: (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-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ...
Authors:O'Reilly, M.
Deposit date:2020-11-03
Release date:2021-10-06
Last modified:2021-10-13
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:ASTX029, a Novel Dual-mechanism ERK Inhibitor, Modulates Both the Phosphorylation and Catalytic Activity of ERK.
Mol.Cancer Ther., 20, 2021
6G93
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BU of 6g93 by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Descriptor: 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION
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
6G9J
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BU of 6g9j by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Descriptor: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide, Mitogen-activated protein kinase 1, SULFATE ION
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
6G97
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BU of 6g97 by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Descriptor: 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3~{H}-isoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION
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
6G9H
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BU of 6g9h by Molmil
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
6G8X
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BU of 6g8x by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Descriptor: 4-chloranyl-1~{H}-indazol-3-amine, Mitogen-activated protein kinase 1, SULFATE ION
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
6G92
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BU of 6g92 by Molmil
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
6G9A
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BU of 6g9a by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Descriptor: 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3~{H}-isoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION
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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BU of 6g9d by Molmil
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
6G9M
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BU of 6g9m by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Descriptor: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-(2-phenylpropan-2-yl)ethanamide, Mitogen-activated protein kinase 1, SULFATE ION
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
6GDQ
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BU of 6gdq by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Descriptor: 4-[5-chloranyl-2-(propan-2-ylamino)pyridin-4-yl]-~{N}-[(1~{S})-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1~{H}-pyrrole-2-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ...
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
6GDM
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BU of 6gdm by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Descriptor: (3~{R})-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-~{N}-(3-pyridin-4-yl-1~{H}-indazol-5-yl)pyrrolidine-3-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ...
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
6G9N
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BU of 6g9n by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Descriptor: (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, Mitogen-activated protein kinase 1, SULFATE ION
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
6G91
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BU of 6g91 by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Descriptor: 5-chloranyl-~{N}-(oxan-4-yl)pyrimidin-2-amine, Mitogen-activated protein kinase 1, SULFATE ION
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
6G9K
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BU of 6g9k by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Descriptor: 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, Mitogen-activated protein kinase 1, SULFATE ION
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
6GE0
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BU of 6ge0 by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Descriptor: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]ethanamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ...
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

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