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Molecular docking of title compound with antagonist protein target.
| Protein (PDB ID) | Bonded residues | Bond distance | Estimated inhibition constant (μm) | Binding energy (kcal/mol) | Intermolecular energy (kcal/mol) | Reference RMSD(Å) |
|---|---|---|---|---|---|---|
| 2BJ4 | LEU′387 | 3.1 | 91.51 | -5.51 | -5.81 | 53.257 |
| ARG′394 | 2.1 | |||||
| GLU′353 | 3.6 | |||||
| GLU′353 | 3.5 | |||||
| 1IRA | LEU′78 | 2.4 | 163.73 | -5.16 | -5.46 | 55.427 |
| VAL′131 | 3.3 | |||||
| 1IYH | ILE′155 | 3.0 | 161.10 | -5.17 | -5.47 | 93.592 |
