| Compound ID | BEN-BAS-c2bc0d80-3 |
| ΔG / kcal M-1 | −7.46 ± 0.10 |
| pIC50 | 5.44 ± 0.07 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN10 | VLA-UCB-50c39ae8-2_1 |
|
BEN-BAS-c2bc0d80-3_1 |
|
1.61 ± 0.09 |
|
|
|
|||
