Table 1. Hits from the Virtual Screens, Inhibitory Potencies, Equilibrium Constants, and Structures of Complexes with M^pro.

^aPercent enzyme activity is expressed as mean ± SEM from two independent experiments. IC₅₀ values are expressed as mean ± SD of 2–3 independent experiments (Supplementary Figure 1).

^bUncertainties are reported as standard deviations (n = 1). K_D values were determined by SPR biosensor analysis. The sensorgrams are shown in Supplementary Figure 2.

^cCrystal structures with (F_o – F_c) electron density difference maps (green isomesh) at +3σ carved at 1.5 Å from the ligand are shown in blue and docking models in gray. M^pro is shown as a cartoon. Selected side chains and the inhibitors are shown as sticks.

^dFragment identified by crystallographic screening.²³