| Compound ID | BEN-BAS-c2bc0d80-7 |
| ΔG / kcal M-1 | −9.58 ± 0.08 |
| pIC50 | 6.98 ± 0.06 |
| ΔG / kcal M-1 | −8.58 ± 0.01 |
| pIC50 | 6.25 ± 0.01 |
| IC50 / µM | 0.563 ± 0.563 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN521 | VLA-UCB-50c39ae8-2_1 |
|
BEN-BAS-c2bc0d80-7_1 |
|
−0.51 ± 0.07 |
|
|
|
|||
