Title : Combining NMR and X-ray crystallography in fragment-based drug discovery: discovery of highly potent and selective BACE-1 inhibitors.

Pub. Date : 2012

PMID : 21647837






1 Functional Relationships(s)
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1 Crucial to this achievement were the initial identification of a ligand-efficient isothiourea fragment through target-based NMR screening and the determination of its X-ray crystal structure in complex with BACE-1, which revealed an extensive H-bond network with the two active site aspartate residues. Aspartic Acid beta-secretase 1 Homo sapiens