4I12

Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors

4I12 の概要

• エントリーDOI: 10.2210/pdb4i12/pdb
• 関連するPDBエントリー: 4HZI 4I0D 4I0E 4I0F 4I0G 4I0Z 4I10 4I1C
• 分子名称: Beta-secretase 1, 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one, ZINC ION, ... (5 entities in total)
• 機能のキーワード: aspartic protease, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Membrane; Single-pass type I membrane protein: P56817
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 46208.40

構造登録者

Lougheed, J.C.,Brecht, E.,Yao, N.H. (登録日: 2012-11-19, 公開日: 2013-03-06, 最終更新日: 2018-01-24)

• 主引用文献: Xu, Y.Z.,Yuan, S.,Bowers, S.,Hom, R.K.,Chan, W.,Sham, H.L.,Zhu, Y.L.,Beroza, P.,Pan, H.,Brecht, E.,Yao, N.,Lougheed, J.,Yan, J.,Tam, D.,Ren, Z.,Ruslim, L.,Bova, M.P.,Artis, D.R.; Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors.; Bioorg.Med.Chem.Lett., 23:3075-3080, 2013; PubMed: 23570791; DOI: 10.1016/j.bmcl.2013.03.009

実験手法

X-RAY DIFFRACTION (1.78 Å)