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In silico-guided target identification of a scaffold-focused library: 1,3,5-triazepan-2,6-diones as novel phospholipase A2 inhibitors.

Abstract : A collection of 2150 druggable active sites from the Protein Data Bank was screened by high-throughput docking to identify putative targets for five representative molecules of a combinatorial library sharing a 1,3,5-triazepan-2,6-dione scaffold. Five targets were prioritized for experimental evaluation by computing enrichment in individual protein entries among the top 2% scoring targets. Out of the five proposed proteins, secreted phospholipase A2 (sPLA2) was shown to be a true target for a panel of 1,3,5-triazepan-2,6-diones which exhibited micromolar affinities toward two human sPLA2 members.
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https://hal.archives-ouvertes.fr/hal-00165335
Contributor : Suzanne Wencker Connect in order to contact the contributor
Submitted on : Wednesday, July 25, 2007 - 4:38:50 PM
Last modification on : Wednesday, March 23, 2022 - 3:50:23 PM

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Pascal Muller, Gersande Lena, Eric Boilard, Sofiane Bezzine, Gérard Lambeau, et al.. In silico-guided target identification of a scaffold-focused library: 1,3,5-triazepan-2,6-diones as novel phospholipase A2 inhibitors.. Journal of Medicinal Chemistry, American Chemical Society, 2006, 49 (23), pp.6768-78. ⟨10.1021/jm0606589⟩. ⟨hal-00165335⟩

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