| Compound ID | EDJ-MED-8bb691af-8 |
| ΔG / kcal M-1 | −7.6 ± 0.2 |
| pIC50 | 5.6 ± 0.1 |
| ΔG / kcal M-1 | −9.57 ± 0.02 |
| pIC50 | 6.97 ± 0.02 |
| IC50 / µM | 0.107 ± 0.107 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1065 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-8bb691af-8_1 |
|
1.4 ± 0.2 |
|
|
|
|||
