Fig. 4.

Activity of 3CL^proin the presence of the 15 tested compounds for their inhibition capacity. The activity of 3CL^pro is provided relative to the control sample (black) without additional ligand. The group of compounds displaying interactions with both catalytic dyad residues is separated from the one with only one such interaction by a dashed vertical line and the compounds in each group are sorted by their $\mathrm{\Delta }{G}_{\mathrm{bind}}$ values. Testosterone not belonging to the top 35 ligands is shown separately. The bars for compounds with a residual 3CL^pro activity above 50% are colored in gray, while those with a residual activity below 50% are highlighted in blue with the compound names written in bold. A ligand concentration of 20 μM was used for the inhibition test, which was performed in triplicate per ligand. The standard deviation is shown as error bar.