Table 1. Docking ranks, physico-chemical properties, inhibition values, and ligand efficiencies for virtual screening hits.
| ID | Rank_total1 | MW [g/mol] | clogP | IC50 [M] (SD)4 | Hill slope (SD)4 | Ligand efficiency [kcal/mol per non-hydrogen atom] |
| Rank_heav2 | ||||||
| (Setup3) | ||||||
| 1 | 4849 | 190 | 0.10 | 1.8·10−3 (3·10−4) | 1.6 (0.2) | 0.33 |
| 12 | ||||||
| (4) | ||||||
| 2 | 19401 | 203 | 0.34 | 5.9·10−4 (3·10−5) | 1.7 (0.3) | 0.53 |
| 3 | ||||||
| (2) | ||||||
| 3 | 16081 | 199 | 1.92 | 1.6·10−4 (9·10−6) | 1.0 (0.1) | 0.50 |
| 13 | ||||||
| (3) | ||||||
| 4 | 74 | 200 | 1.22 | 1.5·10−3 (3·10−4) | 1.3 (0.2) | 0.32 |
| 1 | ||||||
| (4) | ||||||
| 5 | 12374 | 166 | −0.57 | 2.3·10−3 (6·10−5) | 2.6 (0.2) | 0.37 |
| 7 | ||||||
| (3) | ||||||
| 6 | 16249 | 149 | 0.67 | 3.5·10−3 (4·10−4) | 2.2 (0.5) | 0.28 |
| 7 | ||||||
| (1) |
For chemical structures see Figure 7.
1
using the total score of docking for ranking (after application of the pharmacophore filter).
2
using the score divided by the number of heavy atoms of the molecule for ranking (after application of the pharmacophore filter).
3
setup 1: His25 protonated at ND, no ADP present; setup 2: His25 protonated at ND, ADP present; setup 3: His25 protonated at NE, no ADP present; setup 4: His25 protonated at NE, ADP present.
4
average values of three independent measurements, standard deviation in brackets.