Cyclin-dependent Kinases 2 (CDK2) Focused Library

Cyclin-dependent kinases (CDK) regulate the cell cycle, transcription and splicing, and in the last decade these enzymes have different classes of chemical inhibitors. So far, the following types of CDK inhibitors have been well validated: astaxanthin, flavopyridine, butyrolactone purine derivatives, indenurin, paullones, benzimidazolopyrimidine, etc. CDK2 plays an important role in encoding a member of the serine/threonine protein kinases involved in cell cycle regulation. The encoded protein is the catalytic subunit of the cyclin-dependent protein kinase complex, which efficiently regulates cell cycle progression. In dividing cells, CDK2 is the major cell cycle component controlling the G1/S and S/G2 transitions.

BOC Sciences has designed a CDK2 focused library containing to deliver more than 400 cyclin-dependent kinases 2 compounds.

Figure 1. The role of CDKs at different stages of the cell cycle. (Ukasik, P.; et al. 2021)

Library Design

BOC Sciences can generate its cyclin-dependent kinase 2 (CDK2) focused library using a receptor-based compound virtual screening approach.

1. Firstly, a reference set of CDK2 compounds recorded in various database is applied to perform the drug-likeness filtering
2. Then, a reference subset of known inhibitors from the database is used to validate the screening model
3. The key amino acids involved in ligand binding are identified by molecular docking of known active compounds
4. In this step, we carry out the re-scoring to validate the docking results
5. We also detect key intermolecular hydrogen bonds and hydrophobic interaction
6. Finally, our experts will conduct the visual inspection of ligand-receptor complexes against the entire BOC Sciences compound collections

Figure 2. Regulation of transcription initiation and elongation by CDKs. (Ukasik, P.; et al. 2021)

Cyclin-dependent Kinases 2 (CDK2) Focused Library Characteristics

• We employ the GROMACS software to perform molecular docking and analyze the docking results
• Molecular dynamics (MD) simulations and preparation of protein structures are also carried out
• 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

Table1. Physicochemical parameters for the BOC Sciences Pre HTS Compound Library

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 Cyclin-dependent Kinases 2 (CDK2) Focused Library design at competitive prices for global customers. Personalized and customized services of Cyclin-dependent Kinases 2 (CDK2) 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!