Table 2.
The results of docking of identified hits to JEV NS3 helicase/NTPase binding site and consensus scoring
| Compound number | Compound name | Total score | Crash | Polar | D score | PMF score | G score | Chem score | C score | Consensus score |
|---|---|---|---|---|---|---|---|---|---|---|
| 10 | ZINC01590677 | 4.68 | −1.1 | 0.92 | −80.17 | −7.68 | −153.84 | −7.25 | 3 | 10.08 |
| 16 | ZINC05344670 | 2.96 | −2.43 | 3.82 | −94.35 | −4.76 | −167.68 | −6.30 | 4 | 8.24 |
| 14 | ZINC04887000 | 3.38 | −0.51 | 3.35 | −66.81 | −16.73 | −95.15 | −3.54 | 2 | 8.57 |
| 11 | ZINC11756980 | 4.71 | −1.90 | 4.28 | −50.20 | 29.06 | −167.47 | −8.62 | 2 | 9.60 |
| 12 | ZINC10674215 | 4.87 | −1.02 | 5.19 | −77.62 | 17.34 | −111.27 | −3.64 | 1 | 9.54 |
| 8 | ZINC07570349 | 6.04 | −2.46 | 3.01 | −101.79 | 18.98 | −212.43 | −16.08 | 4 | 10.71 |
| 9 | ZINC05339577 | 5.62 | −0.72 | 5.91 | −85.85 | −9.56 | −104.50 | −7.60 | 3 | 10.26 |
| 13 | ZINC06668757 | 4.07 | −2.06 | 3.10 | −93.05 | 30.03 | −136.16 | −10.84 | 4 | 8.59 |
| 18 | ZINC08566495 | 3.15 | −1.73 | 1.73 | −90.87 | 16.11 | −115.33 | −1.73 | 2 | 7.59 |
| 15 | ZINC00134670 | 4.03 | −0.56 | 3.16 | −60.73 | −8.09 | −89.40 | −12.15 | 3 | 8.38 |
| 21 | ZINC07570567 | 1.13 | −1.80 | 3.97 | −118.85 | 17.57 | −213.25 | −7.22 | 3 | 5.10 |
| 17 | ZINC07198995 | 4.21 | −1.51 | 0.91 | −97.55 | 10.97 | −180.86 | −5.80 | 3 | 7.92 |
| 20 | ZINC07570363 | 2.90 | −3.53 | 2.70 | −120.82 | 15.77 | −192.00 | −7.21 | 4 | 6.56 |
| 19 | ZINC01231723 | 4.59 | −1.75 | 3.39 | −87.64 | −18.16 | −126.91 | −6.51 | 4 | 6.58 |
| 22 | ZINC04413017 | 4.01 | −1.22 | 3.57 | −46.29 | 6.06 | −78.67 | −5.57 | 2 | 4.96 |