UORSY PPI Modulators

Modulating protein-protein interactions (PPIs) has been considered as an important goal for drug discovery because of their role in numerous cell disorders.1 PPIs, however, are both highly promising and highly difficult to study.2 Much of the success in finding “hidden gems” – small molecule modulators of PPIs, – relies on the quality of the starting library. Understanding this, we created a set of PPIs modulators utilizing the following approaches:

  • physicochemical criteria (“Rule of 4” for inhibitors of PPIs);
  • the “hot spot” paradigm (design included functional groups able to interact with Tyr, Trp, Arg residues);3
  • ligand-based design (similarity analysis to TIMBAL database).4

Additional filtering to remove PAINS, toxic, and “overused” substances yielded a set of 6482 compounds.

   

Figure 1. Physicochemical profiles of UORSY PPI modulators.

     

Physicochemical profiles of UORSY PPI modulators:

400<MW<600; 2<HbA<10; 0<HbD<4; 2<logP<6; 1≤RotBonds≤12; TPSA>50.

UORSY PPI modulators are available in stock and could be delivered within 2 weeks in any customer-preferred format: as powders, dry films or DMSO solutions formatted in vials, 96 or 384-well plates. All compounds have a minimum purity of 90% assessed by 1H NMR; analytical data is provided.

For more information, please contact us at screenlibs@uorsy.com

1Morelli, X.; Hupp, T., EMBO Rep. 2012, 13, 877–879.
2Surade, S.; Blundell, T. L., Chemistry and Biology, 2012, 19, 42–50.
3Wells, J. A.; McClendon, C. L., Nature 2007, 450, 1001–1009.
4Higueruelo, A. P.; Jubb, H.; Blundell, T. L., Database (Oxford). 2013, 2013, bat039.

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