| Compound ID | EDJ-MED-8bb691af-6 |
| ΔG / kcal M-1 | −4.6 ± 0.3 |
| pIC50 | 3.3 ± 0.2 |
| ΔG / kcal M-1 | −9.50 ± 0.03 |
| pIC50 | 6.92 ± 0.02 |
| IC50 / µM | 0.121 ± 0.121 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN720 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-8bb691af-6_1 |
|
4.2 ± 0.3 |
|
|
|
|||
| RUN722 | VLA-UCB-50c39ae8-2_1 |
|
EDJ-MED-8bb691af-6_2 |
|
4.9 ± 0.5 |
|
|
|
|||
