In silico fragment-based discovery of DPP-IV S1 pocket binders.

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Rummey C, Nordhoff S, Thiemann M, Metz G

In silico fragment-based discovery of DPP-IV S1 pocket binders.

Bioorg Med Chem Lett. 2006 Mar 1;16(5):1405-9.

PubMed ID

16321524 [ View in PubMed

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Abstract

Dipeptidyl peptidase IV is a clinically validated target for type-2 diabetes and belongs to a family of peptidases with a quite unique post-proline cleavage specificity. Known inhibitors contain a limited number of molecular anchors occupying the small prototypical S1 pocket. A virtual screening approach for such S1-binding fragments was carried out using FlexX docking to evaluate its potential to confirm known and find novel compounds. Several low molecular weight inhibitors exhibiting activities in the micromolar range could be identified as starting points for structure-based design.

DrugBank Data that Cites this Article

Binding Properties

Drug	Target	Property	Measurement	pH	Temperature (°C)
1-(1-phenylcyclopentyl)methylamine	Dipeptidyl peptidase 4	IC 50 (nM)	40000	N/A	N/A	Details
2-Amino-3-Methyl-1-Pyrrolidin-1-Yl-Butan-1-One	Dipeptidyl peptidase 4	IC 50 (nM)	3000	N/A	N/A	Details