Table 3.
Predicted binding energies of compounds to molecular targets, as compared to their crystal-structure-native and commercial ligands. The bold values are the significant binding affinities.
| Ligands | Kinases |
Cyclooxygenases |
Other targets |
||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| MAPK 14/p38α | VEGFR1 | Tyrosine protein kinase FLT3 | JAK1 | COX-1 | COX-2 | Alpha-2B AR | Carbonic anhydrase II | HSP 90α | Cytochrome P450 | Tyrosinase | |
| Native | –13.4 | –10.7 | –7.7 | –6.4 | –10.6 | 10.3 | –8.5 | –10.4 | –7.2 | –9.6 | –5.90 |
| Clinical | PH–797804 –8.2 |
Sorafenib –10.7 |
Gilteritinib –7.7 |
Tofacitinib –8.6 |
Celecoxib –10.0 |
Celecoxib –11.0 |
Imiloxan –7.8 |
Dorzolamide –7.2 |
Geldanamycin –7.6 |
Clarithromycin –10.2 |
Kojic acid
–5.80 |
| 1 | –5.7 | –5.6 | –5.0 | –5.1 | –5.4 | –5.6 | –5.9 | –4.9 | –5.2 | –5.8 | –5.40 |
| 2 | –6.5 | –6.2 | –5.8 | –5.6 | –5.8 | –5.9 | –6.3 | –5.3 | –5.0 | –5.9 | –6.10 |
| 3 | –7.6 | –7.5 | –7.1 | –6.6 | –6.8 | –7.2 | –7.3 | –6.4 | –6.2 | –7.4 | –6.10 |
| 4 | –8.1 | –7.5 | –7.2 | –6.6 | –7.1 | –7.1 | –7.8 | –6.3 | –6.3 | –7.8 | –6.50 |
| 5 | –9.1 | –7.5 | –8.6 | –8.0 | –7.7 | –8.9 | –8.0 | –7.1 | –7.0 | –8.3 | –7.00 |
| 6 | –9.1 | –8.0 | –8.6 | –8.2 | –7.9 | –8.7 | –8.2 | –7.1 | –6.9 | –8.7 | –7.00 |
| 7 | –8.5 | –8.0 | –7.8 | –6.7 | –7.6 | –7.2 | –8.5 | –6.6 | –6.4 | –7.1 | –6.20 |
| 8 | –9.1 | –7.9 | –8.5 | –7.6 | –7.8 | –8.0 | –8.5 | –7.2 | –7.1 | –8.5 | –6.70 |
| 9 | –10.3 | –8.8 | –8.7 | –9.1 | –10.2 | –10.1 | –8.5 | –9.3 | –8.2 | –9.9 | –6.70 |
| 10 | –8.1 | –6.9 | –7.7 | –6.9 | –7.8 | –7.7 | –8.0 | –7.9 | –6.6 | –7.7 | –5.70 |
| 11 | –7.7 | –7.5 | –7.2 | –6.6 | –6.8 | –7.2 | –7.4 | –6.4 | –6.1 | –7.4 | –6.10 |
| 12 | –9.2 | –7.5 | –8.9 | –7.8 | –7.8 | –8.7 | –8.1 | –7.4 | –7.6 | –8.3 | –7.20 |
| 13 | –9.4 | –7.9 | –10.2 | –8.3 | –9.4 | –10.0 | –5.6 | –8.7 | –8.4 | –9.1 | –6.40 |
| 14 | –9.5 | –6.3 | –8.9 | –8.3 | –8.8 | –8.5 | –7.9 | –7.9 | –7.2 | –8.4 | –6.00 |
| 15 | –8.5 | –6.9 | –10.1 | –8.7 | –9.5 | –9.5 | –9.2 | –8.5 | –7.1 | –8.7 | –6.0 |
| 16 | –9.0 | –7.0 | –8.8 | –8.5 | –9.5 | –9.1 | –7.6 | –7.5 | –7.4 | –8.3 | –6.50 |
| 17 | –9.1 | –6.7 | –9.2 | –8.5 | –9.6 | –9.2 | –8.1 | –8.0 | –7.4 | –8.1 | –6.40 |
| 18 | –9.8 | –7.0 | –8.9 | –8.4 | –9.6 | –9.0 | –7.9 | –8.1 | –7.5 | –8.0 | –6.70 |
| 19 | –9.0 | –7.5 | –8.5 | –9.1 | –9.1 | –10.5 | –6.4 | –8.2 | –7.2 | –8.9 | –6.40 |
| 20 | –8.1 | –8.0 | –7.6 | –6.5 | –7.5 | –7.6 | –8.0 | –6.7 | –6.4 | –7.5 | –6.50 |
| 21 | –9.2 | –9.3 | –8.6 | –7.7 | –8.9 | –9.3 | –7.2 | –8.5 | –7.6 | –8.5 | –6.70 |
| 22 | –7.6 | –10.2 | –8.9 | –8.3 | –7.8 | –8.6 | –4.1 | –7.5 | –6.9 | –8.0 | –5.80 |
| 23 | –8.3 | –11.3 | –10.3 | –9.2 | –8.2 | –9.3 | –4.1 | –8.3 | –7.7 | –9.5 | –6.50 |
| 24 | –8.6 | –9.7 | –8.8 | –8.0 | –9.0 | –8.9 | –5.9 | –7.9 | –7.4 | –8.6 | –6.20 |
| 25 | –8.5 | –9.8 | –8.7 | –8.0 | –8.8 | –9.0 | –4.8 | –7.7 | –7.8 | –8.9 | –6.40 |