| Compound ID | BEN-BAS-c2bc0d80-6 |
| ΔG / kcal M-1 | −8.2 ± 0.1 |
| pIC50 | 5.96 ± 0.09 |
| ΔG / kcal M-1 | −8.6 ± 0.1 |
| pIC50 | 6.3 ± 0.1 |
| IC50 / µM | 0.501 ± 0.501 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN13 | MAT-POS-c7726e07-5_1 |
|
BEN-BAS-c2bc0d80-6_1 |
|
0.6 ± 0.2 |
|
|
|
|||
