3CLpro-Targeted Compound Library (CADD)

The 3CLpro (Mpro), also known as Nsp5, is first automatically cleaved from poly-proteins to produce mature enzymes, and then further cleaves downstream Nsps at 11 sites to release Nsp4–Nsp1631. 3CLpro directly mediates the maturation of Nsps, which is essential in the life cycle of the virus. The detailed investigation on the structure and catalytic mechanism of 3CLpro makes 3CLpro an attractive target for anti-coronavirus drug development. Inhibitors targeting at SARS-CoV 3CLpro mainly include peptide inhibitors and small-molecule inhibitors.

Based on the protein structure of 3CLpro, we selected 161 top-ranked docked molecules into 3CLpro-Targeted Compound Library (CADD) by molecular docking virtual screening against 15,376 compound structures. To speed up the research and development of anti-SARS-CoV-2 drugs, we provide the virtual screening result for free！