Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
Docking scores and featured interaction of the given compounds ChEMBL188068 and ChEMBL398869 when docked with both 3CLpro and S protein of SARS-CoV-2.
| Compound name | Structure | Scoring | Target protein | Binding residues |
|---|---|---|---|---|
| ChEMBL188068 | -5.9287 | Main protease 3CLpro | His163, Phe140 | |
| -8.3618 | S-protein | Tyr495 | ||
| ChEMBL398869 | -7.2007 | Main protease 3CLpro | His163, Leu141, His41, Gly143 | |
| -6.8146 | S-protein | Glu406, Tyr505 |
