Table 4.
MolDock docking scores (DS) for the best docking poses of compounds into the binding site of JNK3 (PDB: 1PMV).
| Compound | DS |
|---|---|
| TRYP-Ox (Z) | −62.2 |
| TRYP-Ox (E) | −34.9 |
| 4a (Z) | −71.12 |
| 4a (E) | −70.17 |
| 4b (Z) | −73.32 |
| 4b (E) | −66.26 |
| 4d (E) | −84.91 |
| 4d (Z) | * |
| 4f (Z) | −51.87 |
| 4f (E) | −27.04 |
| 4j (E) | −70.95 |
| 4j (Z) | −63.44 |
| 4k (Z) | −71.36 |
| 4k (E) | * |
| 4m (Z) | −69.18 |
| 4m (E) | −44.17 |
| 4n (Z) | −65.97 |
| 4n (E) | −38.77 |
| 4q (Z) | −34.07 |
| 4q (E) | −23.00 |
| 4s (E) | −49.47 |
| 4s (Z) | −21.43 |
| 4t (E) | −29.88 |
| 4t (Z) | −16.65 |
| 4u (E) | −45.07 |
| 4u (Z) | −21.39 |
* No docking pose with a negative DS value was found. Isomer pairs are highlighted.