PPI Modulators screening compounds library Description Targeting - - PowerPoint PPT Presentation

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PPI Modulators screening compounds library Description Targeting - - PowerPoint PPT Presentation

Aug 17, 2022 243 likes •331 views

PPI Modulators screening compounds library Description Targeting Protein-Protein Interactions is a promising strategy since PPIs are involved in numerous cell processes and, therefore, various diseases may be associated with them. As

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PPI Modulators

screening compounds library

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Description

Targeting Protein-Protein Interactions is a promising strategy since PPIs are involved in numerous cell processes – and, therefore, various diseases may be associated with them. As promising as difficult the PPI studying and targeting is. Regarding this, we aimed to create the PPI modulators library of large, but not “greasy” molecules that accord with the “Rule of 4” for iPPI and, moreover, included compounds possess functional groups that interact with important Arg, Trp, Tyr residues.

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Description

Library size: 6 416 in-stock compounds

You can order full set or selected subset based on your criteria; all compounds are supplied as powders, solutions, or dry films. Please contact us at sales@chem-space.com for more information.

  • Physicochemical criteria (MW ≥ 400, SLogP ≥ 4, HBA≥3, Rings ≥ 3)
  • Compounds with toxic and overreactive moieties excluded
  • The “hot spot” paradigm (design included functional groups able to

interact with Tyr, Trp, Arg residues)1

  • Ligand-based design (similarity analysis to TIMBAL database)2

1Wells, J. A.; McClendon, C. L., Nature 2007, 450, 1001–1009 2Higueruelo, A. P.; Jubb, H.; Blundell, T. L., Database (Oxford). 2013, 2013, bat039

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PhysChem properties

10 20 30 40 50 1 2 3 4 5 6 7 % of compounds

sLogP

10 20 30 40 50 27 30 33 36 39 42 % of compounds

Heavy Atoms count

10 20 30 40 50 40 60 80 100 120 140 % of compounds

TPSA

5 10 15 20 25 30 0.1 0.2 0.3 0.4 0.5 0.6 0.7 % of compounds

Fsp3

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Chemspace Compound sets

  • Fluorine and Heavy Fragments
  • Selected Fragments
  • Singleton Fragments
  • Saturated and Spiro Fragments
  • General Fragments
  • 3D-Shaped Fragments
  • Acid and Amine Fragments
  • Covalent Fragments

Discover our Fragment Libraries:

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Chemspace Compound sets

  • High QED compounds
  • Phenotypic Screening set
  • PPI Modulators
  • Pre-Plated compounds
  • RNA-Targeted library
  • Virtual Screening set

Discover our Screening compounds:

  • ChEMBL analogs
  • CNS-Focused library
  • Covalent Modifiers
  • Drug Impurities
  • Drug Repurposing
  • Framework-Derived set

All libraries’ names are clickable links. Visit www.chem-space.com/flyers to find more Chemspace presentations!

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Thank you!

The Chemspace team