2D Similarity-based Serine Protease Focused Library

Serine protease is distributed among all living cells. In general, a nucleophilic serine residue presents in the active site that attacks the carbonyl moiety of the substrate. Ser proteases are endoproteases that enable to catalyze the hydrolysis of polypeptide bonds in the middle of the chain. The human immune system consists of cells called endosomal vesicles, which are responsible for the expression of chymotrypsin and trypsin in mast cells, protease in granulocytes and granzyme in lymphocytes. Serine proteases from endosomal vesicles are associated with inflammation, tissue remodeling, apoptosis and phagocytosis. Increasing serine protease activity contributes to pathology in allergy, autoimmune disorders and in cancer proliferation. The specificity of protease inhibitors is very helpful in targeting some of the proteases known to be involved in human pathogenesis, namely hepatitis, pancreatitis, cancer, arthritis, AIDS, emphysema, hypertension, thrombosis, and muscular dystrophy.

BOC Sciences is capable of designing a serine proteases inhibitors library based on 2D similarity methods.

Figure 1. Three-dimensional model of the structure of hepsin showing the solvent accessible surface and the residues forming the catalytic triad and the substrate-binding pockets. (Blay, V.; Pei, D. 2019)

2D Similarity-based Serine Protease Focused Library Design

BOC Sciences has developed this unique library by employing a 2D similarity approach to provide more than 4,400 drug-like screening compounds.

1. Firstly, we collect a reference set of 26,000 biologically active compounds from serine protease-related assays through various databases
2. 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
3. Finally, our teams can produce small-molecule analogs of known serine protease inhibitors with experimentally determined activity

Here are drug targets used for the 2D similarity-based serine protease focused library:

Figure 2. The generally accepted mechanism for serine proteases. (Blay, V.; Pei, D. 2019)

2D Similarity-based Serine Protease 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 Serine Protease Focused Library design at competitive prices for global customers. Personalized and customized services of 2D Similarity-based Serine Protease 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!