Table 6. Docking Score for the Prioritized Compounds against Each JAK Subtypec.
| docking
score (kcal/mol) |
|||
|---|---|---|---|
| compound | JAK1 (PDB-ID: 4IVD) | JAK2 (PDB-ID: 5CF6) | JAK3 (PDB-ID: 6GLA) |
| Tofacitinib | –9.31a | –8.50 | –8.08 |
| 1 | –7.06 | –7.61 | –8.00 |
| 2 | –6.82 | –9.46 | –6.96 |
| 3 | –8.24 | –7.31 | –7.89 |
| 4 | –6.81 | –8.17 | –7.26 |
| 5 | –9.05 | –7.11 | –6.90 |
| 6 | –8.14 | –9.03 | –8.32 |
| 7 | –5.34 | –7.34 | –6.88 |
| 8 | –8.13 | –6.28 | –5.73 |
a
kcal/mol.
b
Underlined: docking score from the reference drug.
c
Bold: top docking score for each JAK subtype under analysis.