タイトル | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity. |
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ジャーナル・号・ページ | Bioorg. Med. Chem. Lett., Vol. 23, Page 4459-4464, Year 2013 |
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掲載日 | 2013年4月18日 (構造データの登録日) |
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著者 | Pennington, L.D. / Whittington, D.A. / Bartberger, M.D. / Jordan, S.R. / Monenschein, H. / Nguyen, T.T. / Yang, B.H. / Xue, Q.M. / Vounatsos, F. / Wahl, R.C. ...Pennington, L.D. / Whittington, D.A. / Bartberger, M.D. / Jordan, S.R. / Monenschein, H. / Nguyen, T.T. / Yang, B.H. / Xue, Q.M. / Vounatsos, F. / Wahl, R.C. / Chen, K. / Wood, S. / Citron, M. / Patel, V.F. / Hitchcock, S.A. / Zhong, W. |
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リンク | Bioorg. Med. Chem. Lett. / PubMed:23769639 |
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手法 | X線回折 |
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解像度 | 1.91 - 2.39 Å |
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構造データ | PDB-4k8s: Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity 手法: X-RAY DIFFRACTION / 解像度: 2.39 Å PDB-4k9h: Bace-1 inhibitor complex 手法: X-RAY DIFFRACTION / 解像度: 2.29 Å PDB-4ke0: Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 13 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å PDB-4ke1: Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 19 手法: X-RAY DIFFRACTION / 解像度: 1.91 Å |
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化合物 | ChemComp-1QT: (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one
ChemComp-1QU: 1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrrolidin-1-yl)-1,6-dihydropyridine-3-carboxamide
ChemComp-1R8: (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one
ChemComp-1R6: (12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione
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由来 | homo sapiens (ヒト)
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キーワード | HYDROLASE/HYDROLASE INHIBITOR / Protease / HYDROLASE-HYDROLASE INHIBITOR complex / aspartic protease / Alzheimer's disease / amyloid precursor protein (APP) |
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