タイトル | Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors. |
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ジャーナル・号・ページ | Angew. Chem. Int. Ed. Engl., Vol. 54, Page 2849-2853, Year 2015 |
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掲載日 | 2010年12月2日 (構造データの登録日) |
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著者 | Kuhnert, M. / Koster, H. / Bartholomaus, R. / Park, A.Y. / Shahim, A. / Heine, A. / Steuber, H. / Klebe, G. / Diederich, W.E. |
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リンク | Angew. Chem. Int. Ed. Engl. / PubMed:25630461 |
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手法 | X線回折 |
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解像度 | 1.404 - 1.9 Å |
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構造データ | PDB-3psy: Endothiapepsin in complex with an inhibitor based on the Gewald reaction 手法: X-RAY DIFFRACTION / 解像度: 1.43 Å PDB-3wz6: Endothiapepsin in complex with Gewald reaction-derived inhibitor (5) 手法: X-RAY DIFFRACTION / 解像度: 1.404 Å PDB-3wz7: Endothiapepsin in complex with Gewald reaction-derived inhibitor (6) 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-3wz8: Endothiapepsin in complex with Gewald reaction-derived inhibitor (8) 手法: X-RAY DIFFRACTION / 解像度: 1.45 Å |
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化合物 | ChemComp-RB9: N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide
ChemComp-PG6: 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE / ペンタグリム
ChemComp-IXZ: N-benzyl-2-[(N-benzylglycyl)amino]-4-phenylthiophene-3-carboxamide
ChemComp-IXY: N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
ChemComp-IXV: N-benzyl-4-phenyl-2-[(N-phenyl-beta-alanyl)amino]thiophene-3-carboxamide
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由来 | cryphonectria parasitica (菌類)
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キーワード | HYDROLASE/HYDROLASE INHIBITOR / HYDROLASE / HYDROLASE-HYDROLASE INHIBITOR complex / aspartic protease |
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