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5BVW
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BU of 5bvw by Molmil
Fragment-based discovery of potent and selective DDR1/2 inhibitors
分子名称: Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE
著者Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G.
登録日2015-06-05
公開日2015-08-05
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors.
Acs Med.Chem.Lett., 6, 2015
5BVK
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BU of 5bvk by Molmil
Fragment-based discovery of potent and selective DDR1/2 inhibitors
分子名称: 1-(2-chlorophenyl)-3-(pyridin-3-ylmethyl)urea, Epithelial discoidin domain-containing receptor 1, IODIDE ION
著者Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G.
登録日2015-06-05
公開日2015-08-05
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.29 Å)
主引用文献Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors.
Acs Med.Chem.Lett., 6, 2015
5BVO
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BU of 5bvo by Molmil
Fragment-based discovery of potent and selective DDR1/2 inhibitors
分子名称: Epithelial discoidin domain-containing receptor 1, IODIDE ION, N-(5-{(1S)-1-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl}-2-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide
著者Murray, C, Berdini, V, Buck, I, Carr, M, Cleasby, A, Coyle, J, Curry, J, Day, J, Hearn, K, Iqbal, A, Lee, L, Martins, V, Mortenson, P, Munck, J, Page, L, Patel, S, Roomans, S, Kirsten, T, Saxty, G.
登録日2015-06-05
公開日2015-08-05
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors.
Acs Med.Chem.Lett., 6, 2015
7ZZO
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BU of 7zzo by Molmil
HDAC2 in complex with an inhibitor
分子名称: 2-(cyclohexylazaniumyl)ethanesulfonate, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
著者Cleasby, A, Tisi, D.
登録日2022-05-25
公開日2022-09-21
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
7ZZT
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BU of 7zzt by Molmil
Ligand binding to HDAC2
分子名称: 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, ...
著者Cleasby, A, Tisi, D.
登録日2022-05-26
公開日2022-09-21
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
7ZZP
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BU of 7zzp by Molmil
Structure of HDAC2 complexed with an inhibitory ligand
分子名称: (2S)-2-HYDROXYPROPANOIC ACID, 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ...
著者Cleasby, A, Tisi, D.
登録日2022-05-25
公開日2022-09-21
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
7ZZR
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BU of 7zzr by Molmil
HDAC2 in complex with inhibitory ligand
分子名称: 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CALCIUM ION, ...
著者Cleasby, A, Tisi, D.
登録日2022-05-26
公開日2022-09-21
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.168 Å)
主引用文献Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
7ZZW
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BU of 7zzw by Molmil
Ligand binding to HDAC2
分子名称: 1,2-ETHANEDIOL, 2-(cyclohexylazaniumyl)ethanesulfonate, CALCIUM ION, ...
著者Cleasby, A, Tisi, D.
登録日2022-05-26
公開日2022-09-21
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
7ZZS
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BU of 7zzs by Molmil
HDAC2 complexed with an inhibitory ligand
分子名称: (5~{S})-5-(4-chlorophenyl)pyrrolidin-2-one, 1,2-ETHANEDIOL, 2-(cyclohexylazaniumyl)ethanesulfonate, ...
著者Cleasby, A, Tisi, D.
登録日2022-05-26
公開日2022-09-21
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
8A0B
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BU of 8a0b by Molmil
Inhibitor binding to HDAC2
分子名称: 1,2-ETHANEDIOL, 1,3-dihydroisoindol-2-yl-[(2R,4S)-4-phenylpyrrolidin-1-ium-2-yl]methanone, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ...
著者Cleasby, A, Tisi, D.
登録日2022-05-27
公開日2022-09-21
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (1.746 Å)
主引用文献Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
7ZZU
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BU of 7zzu by Molmil
Inhibitory Ligand binding to HDAC2
分子名称: 1,2-ETHANEDIOL, 2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ...
著者Cleasby, A, Tisi, D.
登録日2022-05-26
公開日2022-09-21
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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
分子名称: 4-chloranyl-1~{H}-indazol-3-amine, Mitogen-activated protein kinase 1, SULFATE ION
著者O'Reilly, M.
登録日2018-04-10
公開日2018-05-30
最終更新日2018-06-27
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献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
分子名称: 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
著者O'Reilly, M.
登録日2018-04-10
公開日2018-05-30
最終更新日2018-06-27
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献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
分子名称: 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
著者O'Reilly, M.
登録日2018-04-11
公開日2018-05-30
最終更新日2018-06-27
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献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
分子名称: (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, ...
著者O'Reilly, M.
登録日2018-04-24
公開日2018-05-30
最終更新日2018-06-27
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献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
分子名称: 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
著者O'Reilly, M.
登録日2018-04-10
公開日2018-05-30
最終更新日2018-06-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献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
分子名称: 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
著者O'Reilly, M.
登録日2018-04-10
公開日2018-05-30
最終更新日2018-06-27
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献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
分子名称: 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION
著者O'Reilly, M.
登録日2018-04-10
公開日2018-05-30
最終更新日2018-06-27
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献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
分子名称: 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
著者O'Reilly, M.
登録日2018-04-10
公開日2018-05-30
最終更新日2018-06-27
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献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
分子名称: Mitogen-activated protein kinase 1, SULFATE ION, ~{N}-(1,5-dimethylpyrazol-4-yl)-5-methyl-pyrimidin-2-amine
著者O'Reilly, M.
登録日2018-04-10
公開日2018-05-30
最終更新日2018-06-27
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献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
分子名称: 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
著者O'Reilly, M.
登録日2018-04-10
公開日2018-05-30
最終更新日2018-06-27
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献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
分子名称: 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, ...
著者O'Reilly, M.
登録日2018-04-24
公開日2018-05-30
最終更新日2018-06-27
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献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
分子名称: (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
著者O'Reilly, M.
登録日2018-04-11
公開日2018-05-30
最終更新日2018-06-27
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献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
分子名称: 5-chloranyl-~{N}-(oxan-4-yl)pyrimidin-2-amine, Mitogen-activated protein kinase 1, SULFATE ION
著者O'Reilly, M.
登録日2018-04-10
公開日2018-05-30
最終更新日2018-06-27
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献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
分子名称: 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
著者O'Reilly, M.
登録日2018-04-11
公開日2018-05-30
最終更新日2018-06-27
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献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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