. 2020 Nov 4;10(66):40244–40263. doi: 10.1039/d0ra08304f

Computed relative interaction energies and observed half-maximal inhibition concentrations of a training set of peptidomimetic α-ketoamide inhibitors of M^pro of SARS-CoV (2003)²³^,^a.

Inhibitor	ΔΔE_int,MM^a [kcal mol⁻¹]	IC₅₀^expc SARS-CoV M^pro [μM]	−log₁₀ IC₅₀^exp
11a	0.0	1.95 ± 0.24	−0.290
11f	8.9	>50	−1.699
11m	−1.9	>50	−1.699
11n	−1.7	0.33 ± 0.04	0.481
11o	−0.3	8.50 ± 3.71	−0.929
11p	−1.1	10.68 ± 7.34	−1.028
11q	4.8	6.27 ± 2.87	−0.797
11r	−0.2	0.71 ± 0.36	0.149
11s	6.3	0.24 ± 0.08	0.619
11t	0.2	1.44 ± 0.40	−0.158
11u	−1.7	1.27 ± 0.34	−0.104

^a,cSee the footnote of Table 1. Reference inhibitor 11a. Outliers are marked by purple colour.

Computed relative interaction energies and observed half-maximal inhibition concentrations of a training set of peptidomimetic α-ketoamide inhibitors of Mpro of SARS-CoV (2003)23,a.