Table 2.
Summary of docking and primary biochemical assay results for compounds with different warheads
| Warhead type | Total in librariesa | Docking Score < −32 kJ/molb | Compounds tested | I7L inhibition >50% at 200 μM | Hit rate (%) |
|---|---|---|---|---|---|
| AL(al) | 2,600 | 5 | 2 | 1 | ∼50 |
| AL(ar) | 11,400 | 44 | 29 | 14 | 50 |
| KE(al) | 17,000 | 75 | 71 | 22 | 31 |
| KE(ar) | 196,000 | 782 | 354c | 60 | 17 |
aIn-house library and Molsoft database of available drug-like compounds from 40 chemical vendors (∼3.5 million non-redundant compounds)
bDefault threshold in ICM VLS for likely inhibitors is −32 kJ/mol
cOnly compounds with VLS Score < −34 kJ/mol were ordered and tested