Table 1.
Cathepsin L inhibitory activities and Extra Precision (XP) Glide docking scores for compounds 1, 2, 5, and CLIK-148.
| Compound | IC50 (μM)c | XP Glide docking score (kcal/mol)b |
|---|---|---|
| 1 | 0.056 ± 0.001 | -9.03 |
| CLIK-148 | < 0.100a | -9.27 |
| 2 | 33 ± 1.75 | -7.11 |
| 5 | 0.007 ± 0.001 | -10.00 |
a
Tsuge et al.15 have reported the catL inhibitory activity of CLIK-148 as 63% inhibition at 10-7 M, which could be exrapolated to an IC50 of < 100 nM.
b
The scores represent the highest ranking poses obtained from ExtraPrecision Glide docking of each compound bound to papain, without the covalent attachment to the Cys25 sulfur. In each case, a structural water was present in the catalytic site, near Asp158 (papain numbering).
c
IC50 determinations were carried out in triplicate.