MPro-URV

The dataset consists of 378 crystallized structures of the SARS-CoV-2 M-pro bound to non-covalent inhibitors for which experimentally measured pIC50 values are available. The pIC50 is defined as the negative logarithm of the half-maximal inhibitory concentration (IC50) expressed in molar units). Higher pIC₅₀ values correspond to higher inhibitory potency; for example, a pIC₅₀ value of 6 corresponds to an IC₅₀ of 1 µM. The pIC₅₀ values span approximately four orders of magnitude, ranging from about 4 to 8, with a broad distribution centred around intermediate potency values, indicating substantial variability in inhibitory activity across the dataset. Notably, only a limited number of inhibitors exhibit pIC₅₀ values greater than 7, indicating that highly potent inhibitors are relatively under-represented in the dataset. In addition, basic size-related properties of the inhibitors were analysed. The number of ligand atoms ranged from 16 to 50, with an average of 28 atoms and a median of 27