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8SZQ
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BU of 8szq by Molmil
Cat DHX9 bound to ADP
Descriptor: 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Lee, Y.-T, Sickmier, E.A, Grigoriu, S, Boriack-Sjodin, P.A.
Deposit date:2023-05-30
Release date:2023-08-02
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.711 Å)
Cite:Crystal structures of the DExH-box RNA helicase DHX9.
Acta Crystallogr D Struct Biol, 79, 2023
8SZR
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BU of 8szr by Molmil
Dog DHX9 bound to ADP
Descriptor: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, RNA helicase, ...
Authors:Lee, Y.-T, Sickmier, E.A, Grigoriu, S, Boriack-Sjodin, P.A.
Deposit date:2023-05-30
Release date:2023-08-02
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.97 Å)
Cite:Crystal structures of the DExH-box RNA helicase DHX9.
Acta Crystallogr D Struct Biol, 79, 2023
8SZP
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BU of 8szp by Molmil
Human DHX9 bound to ADP
Descriptor: 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, ATP-dependent RNA helicase A, ...
Authors:Lee, Y.-T, Sickmier, E.A, Grigoriu, S, Boriack-Sjodin, P.A.
Deposit date:2023-05-30
Release date:2023-08-02
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Crystal structures of the DExH-box RNA helicase DHX9.
Acta Crystallogr D Struct Biol, 79, 2023
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
6CGX
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BU of 6cgx by Molmil
Backbone cyclised conotoxin Vc1.1 mutant - D11A, E14A
Descriptor: Alpha-conotoxin Vc1A
Authors:Clark, R.J.
Deposit date:2018-02-21
Release date:2018-05-23
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Structure-Activity Studies Reveal the Molecular Basis for GABAB-Receptor Mediated Inhibition of High Voltage-Activated Calcium Channels by alpha-Conotoxin Vc1.1.
ACS Chem. Biol., 13, 2018
2MT7
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BU of 2mt7 by Molmil
Solution structure of spider-venom peptide Hs1a
Descriptor: Hs1a
Authors:Klint, J.K, King, G.F, Mobli, M.
Deposit date:2014-08-14
Release date:2015-08-19
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Nav1.7 inhibitors normalise mechanical responses in chronic visceral hypersensitivity
To be Published
6O2Z
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BU of 6o2z by Molmil
Crystal structure of IDH1 R132H mutant in complex with compound 32
Descriptor: 6-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methylpyridine-3-carbonitrile, GLYCEROL, Isocitrate dehydrogenase [NADP] cytoplasmic, ...
Authors:Toms, A.V, Lin, J.
Deposit date:2019-02-25
Release date:2019-06-26
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery and Optimization of Quinolinone Derivatives as Potent, Selective, and Orally Bioavailable Mutant Isocitrate Dehydrogenase 1 (mIDH1) Inhibitors.
J.Med.Chem., 62, 2019
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
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
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
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
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
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
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
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
6NNA
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BU of 6nna by Molmil
Human Fatty Acid Synthase Psi/KR Tri-Domain with NADPH and Compound 22
Descriptor: 1,2-ETHANEDIOL, Fatty acid synthase,Fatty acid synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Toms, A.V, Martin, M.W.
Deposit date:2019-01-14
Release date:2019-02-20
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Discovery and optimization of novel piperazines as potent inhibitors of fatty acid synthase (FASN).
Bioorg. Med. Chem. Lett., 29, 2019
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數據於2024-07-10公開中

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