1PMI
 
 | | Candida Albicans Phosphomannose Isomerase | | 分子名称: | PHOSPHOMANNOSE ISOMERASE, ZINC ION | | 著者 | Cleasby, A, Skarzynski, T, Wonacott, A, Davies, G.J, Hubbard, R.E, Proudfoot, A.E.I, Wells, T.N.C, Payton, M.A, Bernard, A.R. | | 登録日 | 1996-04-03 | | 公開日 | 1997-03-01 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | The x-ray crystal structure of phosphomannose isomerase from Candida albicans at 1.7 angstrom resolution.
Nat.Struct.Biol., 3, 1996
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4CXJ
 | | BTB domain of KEAP1 C151W mutant | | 分子名称: | KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | 著者 | Cleasby, A, Yon, J, Day, P.J, Richardson, C, Tickle, I.J, Williams, P.A, Callahan, J.F, Carr, R, Concha, N, Kerns, J.K, Qi, H, Sweitzer, T, Ward, P, Davies, T.G. | | 登録日 | 2014-04-07 | | 公開日 | 2014-06-18 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo.
Plos One, 9, 2014
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4CXT
 | | BTB domain of KEAP1 in complex with CDDO | | 分子名称: | (13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | 著者 | Cleasby, A, Yon, J, Day, P.J, Richardson, C, Tickle, I.J, Williams, P.A, Callahan, J.F, Carr, R, Concha, N, Kerns, J.K, Qi, H, Sweitzer, T, Ward, P, Davies, T.G. | | 登録日 | 2014-04-08 | | 公開日 | 2014-06-18 | | 実験手法 | X-RAY DIFFRACTION (2.66 Å) | | 主引用文献 | Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo.
Plos One, 9, 2014
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4CXI
 | | BTB domain of KEAP1 | | 分子名称: | KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | 著者 | Cleasby, A, Yon, J, Day, P.J, Richardson, C, Tickle, I.J, Williams, P.A, Callahan, J.F, Carr, R, Concha, N, Kerns, J.K, Qi, H, Sweitzer, T, Ward, P, Davies, T.G. | | 登録日 | 2014-04-07 | | 公開日 | 2014-06-18 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo.
Plos One, 9, 2014
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1WBN
 | | 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
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1A4G
 | | INFLUENZA VIRUS B/BEIJING/1/87 NEURAMINIDASE COMPLEXED WITH ZANAMIVIR | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, NEURAMINIDASE, ... | | 著者 | Cleasby, A, Singh, O, Skarzynski, T, Wonacott, A.J. | | 登録日 | 1998-01-29 | | 公開日 | 1999-03-02 | | 最終更新日 | 2023-08-02 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Dihydropyrancarboxamides related to zanamivir: a new series of inhibitors of influenza virus sialidases. 2. Crystallographic and molecular modeling study of complexes of 4-amino-4H-pyran-6-carboxamides and sialidase from influenza virus types A and B.
J.Med.Chem., 41, 1998
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1WBO
 | | 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
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1A4Q
 | | INFLUENZA VIRUS B/BEIJING/1/87 NEURAMINIDASE COMPLEXED WITH DIHYDROPYRAN-PHENETHYL-PROPYL-CARBOXAMIDE | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-PROPYL-CARBAMOYL)-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID, CALCIUM ION, ... | | 著者 | Cleasby, A, Singh, O, Skarzynski, T, Wonacott, A.J. | | 登録日 | 1998-01-30 | | 公開日 | 1999-03-02 | | 最終更新日 | 2023-08-02 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Dihydropyrancarboxamides related to zanamivir: a new series of inhibitors of influenza virus sialidases. 2. Crystallographic and molecular modeling study of complexes of 4-amino-4H-pyran-6-carboxamides and sialidase from influenza virus types A and B.
J.Med.Chem., 41, 1998
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7ZZO
 | | 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
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7ZZT
 | | 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
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7ZZP
 | | 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
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7ZZR
 | | 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
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7ZZW
 | | 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
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7ZZS
 | | 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
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8A0B
 | | 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
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7ZZU
 | | 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
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1WBU
 | | 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
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1WCC
 | | Screening for fragment binding by X-ray crystallography | | 分子名称: | 2-AMINO-6-CHLOROPYRAZINE, CELL DIVISION PROTEIN KINASE 2 | | 著者 | Cleasby, A, O'Reilly, M, Hartshorn, M.J, Murray, C.W, Tickle, I.J, Jhoti, H, Frederickson, M. | | 登録日 | 2004-11-12 | | 公開日 | 2005-01-27 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Fragment-Based Lead Discovery Using X-Ray Crystallography
J.Med.Chem., 48, 2005
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8AO8
 | | Specific covalent inhibitor(9) of ERK2 | | 分子名称: | 1,2-ETHANEDIOL, 1-[(2~{R})-2-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one, Mitogen-activated protein kinase 1, ... | | 著者 | Cleasby, A. | | 登録日 | 2022-08-08 | | 公開日 | 2022-09-28 | | 最終更新日 | 2023-05-24 | | 実験手法 | X-RAY DIFFRACTION (1.697 Å) | | 主引用文献 | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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8AO6
 | | electrophilic inhibitor (7) of ERK2 | | 分子名称: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Mitogen-activated protein kinase 1, ... | | 著者 | Cleasby, A. | | 登録日 | 2022-08-08 | | 公開日 | 2022-09-28 | | 最終更新日 | 2022-10-05 | | 実験手法 | X-RAY DIFFRACTION (1.811 Å) | | 主引用文献 | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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8AOB
 | | Specific covalent inhibitor(12) of ERK2 | | 分子名称: | DI(HYDROXYETHYL)ETHER, Mitogen-activated protein kinase 1, SULFATE ION, ... | | 著者 | Cleasby, A. | | 登録日 | 2022-08-08 | | 公開日 | 2022-09-28 | | 最終更新日 | 2022-10-05 | | 実験手法 | X-RAY DIFFRACTION (1.623 Å) | | 主引用文献 | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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8AO5
 | | Specific covalent inhibitor (6) of ERK2 | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Mitogen-activated protein kinase 1, SULFATE ION, ... | | 著者 | Cleasby, A. | | 登録日 | 2022-08-08 | | 公開日 | 2022-09-28 | | 最終更新日 | 2022-10-05 | | 実験手法 | X-RAY DIFFRACTION (1.595 Å) | | 主引用文献 | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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8AOF
 | | Specific covalent inhibitor(16) of ERK2 | | 分子名称: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | | 著者 | Cleasby, A. | | 登録日 | 2022-08-08 | | 公開日 | 2022-09-28 | | 最終更新日 | 2022-10-05 | | 実験手法 | X-RAY DIFFRACTION (1.615 Å) | | 主引用文献 | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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8AO4
 | | Specific covalent inhibitor (5) of ERK2 | | 分子名称: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Mitogen-activated protein kinase 1, ... | | 著者 | Cleasby, A. | | 登録日 | 2022-08-08 | | 公開日 | 2022-09-28 | | 最終更新日 | 2022-10-05 | | 実験手法 | X-RAY DIFFRACTION (1.825 Å) | | 主引用文献 | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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8AOJ
 | | Specific covalent inhibitor of ERK2 | | 分子名称: | 1,2-ETHANEDIOL, 1-[(2~{S})-2-(5-methyl-3-pyridin-4-yl-1~{H}-pyrazol-4-yl)pyrrolidin-1-yl]propan-1-one, DIMETHYL SULFOXIDE, ... | | 著者 | Cleasby, A. | | 登録日 | 2022-08-08 | | 公開日 | 2022-09-28 | | 最終更新日 | 2022-10-05 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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