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5LYY
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BU of 5lyy by Molmil
Fragment-based inhibitors of Lipoprotein associated Phospholipase A2
分子名称: 3-[2-(4-fluoranylphenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione, Platelet-activating factor acetylhydrolase
著者Woolford, A, Day, P.
登録日2016-09-29
公開日2016-12-21
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2).
J. Med. Chem., 59, 2016
5LZ9
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BU of 5lz9 by Molmil
Fragment-based inhibitors of Lipoprotein associated Phospholipase A2
分子名称: 2-fluoranyl-5-[2-[(4~{S})-4-[4-methyl-1,1-bis(oxidanylidene)thian-4-yl]-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase, ...
著者Woolford, A, Day, P.
登録日2016-09-29
公開日2016-12-21
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2).
J. Med. Chem., 59, 2016
5LZ5
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BU of 5lz5 by Molmil
Fragment-based inhibitors of Lipoprotein associated Phospholipase A2
分子名称: 2-fluoranyl-5-[2-[(4~{S})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase
著者Woolford, A.J.A, Day, P.J.
登録日2016-09-29
公開日2016-12-21
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2).
J. Med. Chem., 59, 2016
5LZ4
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BU of 5lz4 by Molmil
Fragment-based inhibitors of Lipoprotein associated Phospholipase A2
分子名称: 5-[2-(4,4-dimethyl-2-oxidanylidene-pyrrolidin-1-yl)ethoxy]-2-fluoranyl-benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase
著者Woolford, A, Day, P.
登録日2016-09-29
公開日2016-12-21
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2).
J. Med. Chem., 59, 2016
5JAN
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BU of 5jan by Molmil
Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered Through X-Ray Fragment Screening
分子名称: 1,3-dimethyl-6-(2-methylpropoxy)pyrimidine-2,4(1H,3H)-dione, CALCIUM ION, CHLORIDE ION, ...
著者Day, P.J.
登録日2016-04-12
公開日2016-05-25
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X-ray Fragment Screening.
J.Med.Chem., 59, 2016
5JAT
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BU of 5jat by Molmil
Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered Through X-Ray Fragment Screening
分子名称: 3-{2-[(2',6-dimethyl[1,1'-biphenyl]-3-yl)amino]-1,3-thiazol-4-yl}propan-1-ol, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Day, P.J.
登録日2016-04-12
公開日2016-05-25
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.04 Å)
主引用文献Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X-ray Fragment Screening.
J.Med.Chem., 59, 2016
5JAU
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BU of 5jau by Molmil
Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered Through X-Ray Fragment Screening
分子名称: (2S)-3-(3-{[4-(2-aminoethoxy)-2',6-dimethyl[1,1'-biphenyl]-3-yl]amino}-1H-pyrazol-1-yl)-2-methoxypropan-1-ol, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Day, P.J.
登録日2016-04-12
公開日2016-05-25
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X-ray Fragment Screening.
J.Med.Chem., 59, 2016
5JAR
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BU of 5jar by Molmil
Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered Through X-Ray Fragment Screening
分子名称: (2',6-dimethyl[1,1'-biphenyl]-3-yl)(1,3-thiazol-2-yl)methanone, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Day, P.J.
登録日2016-04-12
公開日2016-05-25
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X-ray Fragment Screening.
J.Med.Chem., 59, 2016
5JAL
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BU of 5jal by Molmil
Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered Through X-Ray Fragment Screening
分子名称: (2,5-dihydro-1H-pyrrol-1-yl)(3-fluorophenyl)methanone, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Day, P.J.
登録日2016-04-12
公開日2016-05-25
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X-ray Fragment Screening.
J.Med.Chem., 59, 2016
5JAS
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BU of 5jas by Molmil
Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered Through X-Ray Fragment Screening
分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, N-(2',6-dimethyl[1,1'-biphenyl]-3-yl)-1,3-thiazol-2-amine, ...
著者Day, P.J.
登録日2016-04-12
公開日2016-05-25
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X-ray Fragment Screening.
J.Med.Chem., 59, 2016
5JAH
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BU of 5jah by Molmil
Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered Through X-Ray Fragment Screening
分子名称: 1,5,5-trimethylimidazolidine-2,4-dione, CHLORIDE ION, Platelet-activating factor acetylhydrolase
著者Day, P.J.
登録日2016-04-12
公開日2016-05-25
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X-ray Fragment Screening.
J.Med.Chem., 59, 2016
5JAP
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BU of 5jap by Molmil
Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered Through X-Ray Fragment Screening
分子名称: (2,5-dihydro-1H-pyrrol-1-yl)(2',6-dimethyl[1,1'-biphenyl]-3-yl)methanone, CALCIUM ION, CHLORIDE ION, ...
著者Day, P.J.
登録日2016-04-12
公開日2016-05-25
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.46 Å)
主引用文献Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X-ray Fragment Screening.
J.Med.Chem., 59, 2016
5JAO
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BU of 5jao by Molmil
Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered Through X-Ray Fragment Screening
分子名称: 2'-chloro-6-methyl[1,1'-biphenyl]-3-amine, CALCIUM ION, CHLORIDE ION, ...
著者Day, P.J.
登録日2016-04-12
公開日2016-05-25
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Exploitation of a Novel Binding Pocket in Human Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Discovered through X-ray Fragment Screening.
J.Med.Chem., 59, 2016
4EZ5
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BU of 4ez5 by Molmil
CDK6 (monomeric) in complex with inhibitor
分子名称: Cyclin-dependent kinase 6, {5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone
著者Chopra, R, Xu, M.
登録日2012-05-02
公開日2013-02-06
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors.
ACS Med Chem Lett, 3, 2012
4AUA
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BU of 4aua by Molmil
Liganded X-ray crystal structure of cyclin dependent kinase 6 (CDK6)
分子名称: 1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone, CYCLIN-DEPENDENT KINASE 6
著者Cho, Y.S, Angove, H, Brain, C, Chen, C.H.T, Cheng, R, Chopra, R, Chung, K, Congreve, M, Dagostin, C, Davis, D, Feltell, R, Giraldes, J, Hiscock, S, Kim, S, Kovats, S, Lagu, B, Lewry, K, Loo, A, Lu, Y, Luzzio, M, Maniara, W, Mcmenamin, R, Mortenson, P, Benning, R, O'Reilly, M, Rees, D, Shen, J, Smith, T, Wang, Y, Williams, G, Woolford, A, Wrona, W, Xu, M, Yang, F, Howard, S.
登録日2012-05-15
公開日2013-02-06
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors.
ACS Med Chem Lett, 3, 2012
7NR9
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BU of 7nr9 by Molmil
Discovery of ASTX029, a clinical candidate 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-(2-methoxypyridin-4-yl)-2-oxidanyl-ethyl]propanamide, Mitogen-activated protein kinase 1, SULFATE ION
著者O'Reilly, M, Cleasby, A.
登録日2021-03-03
公開日2021-10-06
実験手法X-RAY DIFFRACTION (1.906 Å)
主引用文献Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
7NR8
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BU of 7nr8 by Molmil
Discovery of ASTX029, a clinical candidate 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-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-oxidanyl-ethyl]propanamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ...
著者O'Reilly, M, Cleasby, A.
登録日2021-03-03
公開日2021-10-06
実験手法X-RAY DIFFRACTION (1.627 Å)
主引用文献Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
7NR5
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BU of 7nr5 by Molmil
Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2
分子名称: (2~{R})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide, Mitogen-activated protein kinase 1, SULFATE ION
著者O'Reilly, M, Cleasby, A.
登録日2021-03-03
公開日2021-10-06
実験手法X-RAY DIFFRACTION (1.766 Å)
主引用文献Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
7NR3
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BU of 7nr3 by Molmil
Discovery of ASTX029, a clinical candidate 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-oxidanylidene-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3~{H}-isoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION
著者O'Reilly, M.
登録日2021-03-02
公開日2021-10-06
実験手法X-RAY DIFFRACTION (1.897 Å)
主引用文献Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
2XJJ
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BU of 2xjj by Molmil
Structure of HSP90 with small molecule inhibitor bound
分子名称: 1,3-DIHYDROISOINDOL-2-YL-(6-HYDROXY-3,3-DIMETHYL-1,2-DIHYDROINDOL-5-YL)METHANONE, GLYCEROL, HEAT SHOCK PROTEIN HSP 90-ALPHA
著者Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A.
登録日2010-07-06
公開日2010-08-11
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
J.Med.Chem., 53, 2010
2XJG
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BU of 2xjg by Molmil
Structure of HSP90 with small molecule inhibitor bound
分子名称: 1,3-DIHYDROISOINDOL-2-YL-(2-HYDROXY-4-METHOXY-5-PROPAN-2-YL-PHENYL)METHANONE, HEAT SHOCK PROTEIN HSP 90-ALPHA
著者Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, B, Woodhead, A.J, Woolford, A.J.A.
登録日2010-07-06
公開日2010-08-11
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
J.Med.Chem., 53, 2010
2XJX
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BU of 2xjx by Molmil
Structure of HSP90 with small molecule inhibitor bound
分子名称: HEAT SHOCK PROTEIN HSP 90-ALPHA, Onalespib
著者Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A.
登録日2010-07-06
公開日2010-08-11
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
J.Med.Chem., 53, 2010
2XAB
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BU of 2xab by Molmil
Structure of HSP90 with an inhibitor bound
分子名称: 4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)-6-(1-METHYLETHYL)BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP 90-ALPHA,
著者Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, m, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, O'Brian, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A.
登録日2010-03-30
公開日2010-08-11
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
J.Med.Chem., 53, 2010
7NQQ
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BU of 7nqq by Molmil
Discovery of ASTX029, a clinical candidate 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})-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]ethanamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ...
著者O'Reilly, M.
登録日2021-03-02
公開日2021-10-06
実験手法X-RAY DIFFRACTION (1.943 Å)
主引用文献Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
7NQW
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BU of 7nqw by Molmil
Discovery of ASTX029, a clinical candidate 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-oxidanylidene-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-3~{H}-isoindol-1-one, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ...
著者O'Reilly, M.
登録日2021-03-02
公開日2021-10-06
実験手法X-RAY DIFFRACTION (1.775 Å)
主引用文献Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021

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