2QMD

Structure of BACE Bound to SCH722924

Summary for 2QMD

• Entry DOI: 10.2210/pdb2qmd/pdb
• Related: 2qk5 2qkj 2qmf 2qmg 2qp8
• Descriptor: Beta-secretase 1, D(-)-TARTARIC ACID, N'-[(1S,2R)-2-[(2R,4R)-4-(BENZYLOXY)PYRROLIDIN-2-YL]-1-(3,5-DIFLUOROBENZYL)-2-HYDROXYETHYL]-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE, ... (4 entities in total)
• Functional Keywords: bace1, protease, alternative splicing, aspartyl protease, glycoprotein, hydrolase, membrane, transmembrane, zymogen
• Biological source: Homo sapiens (human)
• Cellular location: Membrane; Single-pass type I membrane protein: P56817
• Total number of polymer chains: 2
• Total formula weight: 89544.84

Authors

Strickland, C.O.,Iserloh, U. (deposition date: 2007-07-16, release date: 2008-03-11, Last modification date: 2024-11-06)

Primary citation

Iserloh, U.,Wu, Y.,Cumming, J.N.,Pan, J.,Wang, L.Y.,Stamford, A.W.,Kennedy, M.E.,Kuvelkar, R.,Chen, X.,Parker, E.M.,Strickland, C.,Voigt, J.
Potent pyrrolidine- and piperidine-based BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 18:414-417, 2008

PubMed Abstract: Based on lead compound 1 identified from the patent literature, we developed novel patentable BACE-1 inhibitors by introducing a cyclic amine scaffold. Extensive SAR studies on both pyrrolidines and piperidines ultimately led to inhibitor 2f, one of the most potent inhibitors synthesized to date.

PubMed: 18023580
DOI: 10.1016/j.bmcl.2007.10.116

Experimental method

X-RAY DIFFRACTION (1.65 Å)