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PARP-1 Targeted Library

PARP1 Focused Library Poly (ADP-ribose) Polymerase 1 (PARP-1) also known as NAD+ ADP-ribosyltransferase 1 or poly(ADP-ribose) synthase 1 is an enzyme that modifying nuclear proteins by poly ADP-ribosylation. PARP-1 is involved in modulating DNA repair, DNA replication, transcription, DNA methylation and chromatin remodeling through PARylation of downstream proteins. Also it is involved in differentiation, proliferation, tumor transformation and may participate in the pathophysiology of type I diabetes [1, 2].

PARP (poly (ADP-ribose) polymerase) inhibitors, are a novel type of medication that works by preventing cancer cells from repairing their DNA once they have been damaged by other chemotherapy agents.

Our PARP-1 Targeted Library (513 compounds in total) is a special screening collection containing compounds with predicted PARP-1 inhibiting activity. The library has been carefully designed with combined approach that included application of pharmacophore screening and molecular docking. The pharmacophore model was based on superposition of six crystals (complexes of Poly (ADP-ribose) polymerase 1 with inhibitors) with the best resolutions (PDB ID: 2RD6, 3GJW, 3L3M, 3L3L, 4L6S, 4PJT). Top-scored compounds resulted from pharmacophore screening against this model overlapped with compounds docked in crystal structure of human PARP-1 (PDB ID: 4PJT). 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 comprises drug-like compounds only.

  1. Jiang BH, Tseng WL, Li HY, Wang ML, Chang YL, Sung YJ, Chiou SH, Poly(ADP-Ribose) Polymerase 1: Cellular Pluripotency, Reprogramming, and Tumorogenesis, Int J Mol Sci. 2015 Jul 9;16(7):15531-45. doi: 10.3390/ijms160715531.
  2. Malyuchenko NV, Kotova EY, Kulaeva OI, Kirpichnikov MP, Studitskiy VM, PARP1 Inhibitors: antitumor drug design, Acta Naturae. 2015 Jul-Sep;7(3):27-37.

 

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

 

The 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 PARP1 Focused Library characteristics:

Parameter Average
MW 347.3
ClogP 2.78
Number of Rotatable Bonds 4.3
Number of H Donors 1.6
Number of H Acceptors 4.4
PSA 86.7
Number of Rings  3.3

 

Molecular Weight ClogP Number of Rotatable Bonds Number of H Donors Number of H Acceptors PSANumber of Rings

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