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Caspase 2 Targeted Library

Caspase 2 Targeted LibrariesCaspase 2 (CASP2, CASP-2, ICH1, NEDD-2, NEDD2, PPP1R57) is an initiator caspase for cellular apoptosis. It is also involved in several other vital processes including oxidative stress responses, regulation of cell cycle checkpoints, autophagy and senescence. Disorders of CASP2 activity are observed at obesity, metabolic syndrome, nonalcoholic fatty liver disease and cancer [1, 2]. Therefore, small molecule compounds modulating CASP2 activity may have significant therapeutic potential.

OTAVAchemicals offers Caspase 2 Targeted Library (480 compounds in total). It is a special screening collection containing drug-like compounds with predicted inhibiting activity against CASP2. The library has been accurately designed with combined of two receptor-based approaches – pharmacophore screening and molecular docking. Nine pharmacophore models with different combinations of pharmacophore features and excluded volumes (on hydrogen atoms of the amino acid residues of the active center) were constructed using crystal of CASP2 with it peptide-like inhibitor (PDB ID: 1PYO) [3]. Top-scored compounds resulted from pharmacophore screening further were docked in the same crystal. Final selection of compounds has been made with docking score cut-off filtering, inspection of intermolecular hydrophobic contacts and hydrogen bonds with key active sites residues.

This library provides an excellent basis for drug discovery projects related with caspase 2.

 

All compounds are in stock, cherry-picking is available.

The Caspase 2 Targeted Library (DB, SD, XLS, PDF format) as well as the price-list is available on request. Feel free to contact us or use on-line form below to send an inquiry if you are interested to obtain this library or if you need more information.

 

 

 


The summary of the Caspase 2 Targeted Library characteristics:

Molecular Weight Number of Rotatable Bonds Calculated logP Calculated logS PSA Fraction of Sp3-Hybridized Carbons Number of Hydrogen Bond Donors Number of Hydrogen Bond Acceptors Number of Rings Number of Aromatic RingsNumber of Halogen Atoms


References:

  1. M V Machado, G A Michelotti, M L Jewell, T A Pereira, G Xie, R T Premont and A M Diehl. Caspase-2 promotes obesity, the metabolic syndrome and nonalcoholic fatty liver disease. Cell Death and Disease. 2016, 7, e2096, doi:10.1038/cddis.2016.19.
  2. S Shalini, A Nikolic, C H Wilson, J Puccini, N Sladojevic, J Finnie, L Dorstyn and S Kumar. Caspase-2 deficiency accelerates chemically induced liver cancer in mice. Cell Death & Differentiation. Vol. 23, 2016, pp. 1727-1736.
  3. Andreas Schweizer, Christophe Briand and Markus G. Grutter. Crystal Structure of Caspase-2, Apical Initiator of the Intrinsic Apoptotic Pathway. Journal of Biological Chemistry. Vol. 278, No. 43, Issue of October 24, 2003, pp. 42441–42447.

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