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ID: ALA2010718
Journal: Bioorg Med Chem Lett
Title: Human kallikrein 6 inhibitors with a para-amidobenzylanmine P1 group identified through virtual screening.
Authors: Liang G, Chen X, Aldous S, Pu SF, Mehdi S, Powers E, Xia T, Wang R.
Abstract: A series of hK6 inhibitors with a para-amidobenzylamine P1 group and a 2-hydroxybenzamide scaffold linker was discovered through virtual screening. The X-ray structure of hK6 complexed with compound 9b was determined to a resolution of 1.68Å. The tertiary folding of the hK6 complexed with the inhibitor is conserved relative to the structure of the apo-protein, whereas the interaction between hK6 and the inhibitor is consistent with both the SAR and the in silico model used in the virtual screening.
CiteXplore: 22386244