Protein-protein interactions (PPI) are key regulator of cellular pathways that are closely related to a range of cellular activities, PPI regulation can therefore significantly affect the health and disease status of the body. PPI plays an essential role in all types of life processes, and it is estimated that there are about 650,000 PPI targets, which makes the discovery of PPI modulators promising in the field of drug discovery.
Aiming to deliver multiple PPI regulators, BOC Sciences has used a molecular 2D similarity-based approach to assess the similarity of compounds.
Figure 1. General design strategies for the photoswitchable PPI modulators. (Strizhak, A, V.; et al. 2020)
2D Similarity-based PPI Focused Library Design
BOC Sciences has developed this unique library by employing a 2D similarity approach to provide more than 17,400 drug-like screening compounds. We have extract these compounds from both the TimbalDB and Binding DB, Pubmed DB, and ChEMBL DB.
- Firstly, we collect a reference set of 40,000 biologically active compounds from PPI-related assays through various databases
- Then, the BOC Sciences HTS compound collection is available to search for compounds similar to the compounds from the reference database using the MDL public key
- Finally, our teams can produce small-molecule analogs of known PPI inhibitors with experimentally determined activity
The library contains inhibitors for the following protein-protein TimbalDB complexes:
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The following protein complexes was collected Using Binding DB, Pubmed DB, and ChEMBL DB：
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2D Similarity-based PPI Focused Library Characteristics
- High diversity over the screening set: mean Tanimoto > 0.85
- No reactive or unstable molecules
- A potential target is indicated for each molecule
- Favorable physicochemical parameters and solubility requirements
- No PAINS or toxic substances/unwanted functions: filtered by strict ‘Ro5-like’ physicochemical and most stringent in-house structural filters
- Bioactivity and safety confirmed by preclinical studies and clinical trials
- Structural diversity, medicinal activity, and cellular penetration
- Structural document, IC50, and other chemical and biological data are provided
- All compounds are continually updated
- Compound cherry-picking service is provided
What We Deliver
- Delivered within 2 weeks in any customer-preferred format
- 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 and HPLC
- Analytical data is provided
BOC Sciences provides professional, rapid and high-quality services of 2D Similarity-based PPI Focused Library design at competitive prices for global customers. Personalized and customized services of 2D Similarity-based PPI Focused Library design can satisfy any innovative scientific study demands. Our clients have direct access to our staff and prompt feedback to their inquiries. If you are interested in our services, please contact us immediately!
Reference
- Strizhak, A, V.; et al. Diarylethene moiety as an enthalpy-entropy switch: photoisomerizable stapled peptides for modulating p53/MDM2 interaction. Organic & Biomolecular Chemistry. 2020. 18.
