Table 5. Docking Score for Known JAK Inhibitors and 4IVD, 5CF6, and 6GLA as Target Proteins.
| compound | docking score JAK1 (PDB-ID: 4IVD) | docking score JAK2 (PDB-ID: 5CF6) | docking score JAK3 (PDB-ID: 6GLA) |
|---|---|---|---|
| AT9283 | –6.14a | –6.95 | |
| AZ-960 | –8.23 | ||
| AZD1480 | –8.63 | ||
| Baricitinib | –8.97 | –9.49 | |
| BMS-911543 | –9.68 | ||
| CEP33779 | –9.27 | ||
| Cerdulatinib | –6.28 | –8.38 | –8.28 |
| Decernotinib | –9.62 | ||
| Filgotinib | –7.29 | –9.62 | –8.85 |
| FLLL32 | –5.35 | ||
| Gandotinib | –8.94 | ||
| Go6976 | –8.28 | ||
| Hexabromocyclohexane | –2.93 | ||
| Itacitinib | –8.88 | ||
| JANEX-1 | –8.43 | ||
| Momelotinib | –8.84 | –7.63 | |
| NVP-BSK805 | –10.05 | ||
| Oclacitinib | –9.28 | ||
| Pacritinib | –6.84 | ||
| PF-04965842 | –8.61 | –7.96 | |
| PF 06551600 malonate | –8.97 | ||
| Ruxolitinib | –8.75 | –9.27 | |
| Solcitinib | –8.43 | ||
| TG101209 | –6.01 | ||
| Tofacitinib | –9.31 | –8.50 | –8.08 |
| WHI-P154 | –7.19 | ||
| WHI-P97 | –6.60 | ||
| WP1066 | –6.15 | ||
| XL019 | –9.30 | ||
| ZM39923 hydrochloride | –6.92 | –6.30 |
a
kcal/mol.
b
Bold: reference drug.