Table 3 XP G scores of the top hit compounds in the compound-target network against the most enriched cancer-associated target proteins. RMSD values of the redocked co-crystallized ligands were also illustrated
| Â | Nuclear factor NF-kappa-B (1LV2) | Mitogen-activated protein kinase 1 (4AN9) | Androgen receptor (2PIW) | P53-binding protein (4IPF) | Cyclin-dependent kinase 2 (1B39) | Cyclooxygenase-2 (3LN1) |
|---|---|---|---|---|---|---|
4-Cadinene-3,11-diol; 3-(2-methylpropanoyl) | -5.607 | -5.164 | -9.869 | -4.836 | -6.324 | -8.683 |
Artemisinin G | -4.213 | -4.395 | -8.360 | -3.876 | -3.524 | -7.371 |
O-(2-Propenal) coniferaldehyde | -6.250 | -6.630 | -7.389 | -3.308 | -4.974 | -6.174 |
O-(2-Glyceryl) coniferaldehyde | -7.253 | -8.676 | -8.796 | -4.643 | -6.396 | -7.283 |
Arteamisinin III | -3.404 | -3.670 | -8.644 | -3.534 | -2.344 | -6.300 |
Co-crystallized ligand | Palmitic acid | XL518 (GDC-0973) | Dihydrotestosterone | RO5045337 | ATP | celecoxib |
RMSD (Ao) | 0.341 | 0.146 | 0.162 | 0.237 | 0.183 | 0.247 |