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PDB: 108 件
1WBN
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BU of 1wbn by Molmil
fragment based p38 inhibitors
分子名称: MITOGEN-ACTIVATED PROTEIN KINASE 14, N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRIDIN-3-YLOXY)METHYL]PHENYL}UREA
著者Cleasby, A, Devine, L.A, Gill, A.L, Jhoti, H.
登録日2004-11-04
公開日2005-11-03
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Identification of Novel P38Alpha Map Kinase Inhibitors Using Fragment-Based Lead Generation.
J.Med.Chem., 48, 2005
1WBU
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BU of 1wbu by Molmil
Fragment based lead discovery using crystallography
分子名称: 5-AMINO-1H-PYRIMIDINE-2,4-DIONE, RIBONUCLEASE
著者Cleasby, A, Hartshorn, M.J, Murray, C.W, Jhoti, H, Tickle, I.J.
登録日2004-11-05
公開日2005-01-27
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Fragment-Based Lead Discovery Using X-Ray Crystallography
J.Med.Chem., 48, 2005
1WBO
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BU of 1wbo by Molmil
fragment based p38 inhibitors
分子名称: 2-CHLOROPHENOL, MITOGEN-ACTIVATED PROTEIN KINASE 14
著者Cleasby, A, Devine, L, Gill, A, Jhoti, H.
登録日2004-11-04
公開日2005-01-27
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献Fragment-Based Lead Discovery Using X-Ray Crystallography
J.Med.Chem., 48, 2005
8S0O
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BU of 8s0o by Molmil
A fragment-based inhibitor of SHP2
分子名称: 3-[4-chloranyl-2-(1H-pyrazol-4-ylmethyl)indazol-5-yl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine, FORMIC ACID, Tyrosine-protein phosphatase non-receptor type 11
著者Cleasby, A, Price, A.
登録日2024-02-14
公開日2024-03-20
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (1.834 Å)
主引用文献Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
8S0Q
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BU of 8s0q by Molmil
A fragment-based inhibitor of SHP2
分子名称: (1S,5R)-8-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-amine, Tyrosine-protein phosphatase non-receptor type 11
著者Cleasby, A, Price, A.
登録日2024-02-14
公開日2024-03-20
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (1.872 Å)
主引用文献Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
8S0P
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BU of 8s0p by Molmil
A fragment-based inhibitor of SHP2
分子名称: 1-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-4-methyl-piperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11
著者Cleasby, A, Price, A.
登録日2024-02-14
公開日2024-03-20
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
8S07
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BU of 8s07 by Molmil
A fragment-based inhibitor of SHP2
分子名称: 7-azanyl-N-pyridin-3-yl-3H-pyrrolo[3,2-b]pyridine-2-carboxamide, DIMETHYL SULFOXIDE, FORMIC ACID, ...
著者Cleasby, A, Price, A.
登録日2024-02-13
公開日2024-03-20
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
8S04
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BU of 8s04 by Molmil
A fragment-based inhibitor of SHP2
分子名称: N-(1H-indol-7-yl)methanesulfonamide, Tyrosine-protein phosphatase non-receptor type 11
著者Cleasby, A, Price, A.
登録日2024-02-13
公開日2024-03-20
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
8S0I
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BU of 8s0i by Molmil
A fragment-based inhibitor of SHP2
分子名称: 3-phenyl-1H-pyrrolo[3,2-b]pyridine, Tyrosine-protein phosphatase non-receptor type 11
著者Cleasby, A, Price, A.
登録日2024-02-14
公開日2024-03-20
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (1.929 Å)
主引用文献Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
8S0J
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BU of 8s0j by Molmil
A fragment-based inhibitor of SHP2
分子名称: 3-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]propan-1-amine, Tyrosine-protein phosphatase non-receptor type 11
著者Cleasby, A, Price, A.
登録日2024-02-14
公開日2024-03-20
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
8S06
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BU of 8s06 by Molmil
A fragment-based inhibitor of SHP2
分子名称: 1H-pyrrolo[3,2-b]pyridin-7-amine, Tyrosine-protein phosphatase non-receptor type 11
著者Cleasby, A, Price, A.
登録日2024-02-13
公開日2024-03-20
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
8S0H
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BU of 8s0h by Molmil
A fragment-based inhibitor of SHP2
分子名称: 5-(aminomethyl)-N-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide, Tyrosine-protein phosphatase non-receptor type 11
著者Cleasby, A, Price, A.
登録日2024-02-14
公開日2024-03-20
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
8RZW
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BU of 8rzw by Molmil
A fragment-based inhibitor of SHP2
分子名称: 3,5-bis(chloranyl)pyrazin-2-amine, Tyrosine-protein phosphatase non-receptor type 11
著者Cleasby, A, Price, A.
登録日2024-02-13
公開日2024-03-20
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
8RZY
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BU of 8rzy by Molmil
A fragment-based inhibitor of SHP2
分子名称: 1H-pyrrolo[3,2-b]pyridin-5-amine, DIMETHYL SULFOXIDE, Tyrosine-protein phosphatase non-receptor type 11
著者Cleasby, A, Price, A.
登録日2024-02-13
公開日2024-03-20
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
8S0S
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BU of 8s0s by Molmil
A fragment-based inhibitor of SHP2
分子名称: (1R,5S)-8-[7-(4-chloranyl-2-methyl-indazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine, Tyrosine-protein phosphatase non-receptor type 11
著者Cleasby, A, Price, A.
登録日2024-02-14
公開日2024-03-20
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
8S01
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BU of 8s01 by Molmil
A fragment-based inhibitor of SHP2
分子名称: 3-(4-chlorophenyl)-1H-pyrazole, Tyrosine-protein phosphatase non-receptor type 11
著者Cleasby, A, Price, A.
登録日2024-02-13
公開日2024-03-20
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
8S0K
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BU of 8s0k by Molmil
A fragment-based inhibitor of SHP2
分子名称: 3-[2,3-bis(chloranyl)phenyl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine, Tyrosine-protein phosphatase non-receptor type 11
著者Cleasby, A, Price, A.
登録日2024-02-14
公開日2024-03-20
最終更新日2024-04-10
実験手法X-RAY DIFFRACTION (1.84 Å)
主引用文献Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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2022-11-02
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
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2022-11-02
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
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2022-11-02
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
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
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2022-11-02
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2022-11-02
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
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2022-11-02
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
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2022-11-02
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

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件を2024-05-15に公開中

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