| Compound ID | BEN-BAS-c2bc0d80-3 |
| ΔG / kcal M-1 | −9.88 ± 0.07 |
| pIC50 | 7.20 ± 0.05 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN694 | VLA-UCB-50c39ae8-2_1 |
|
BEN-BAS-c2bc0d80-3_1 |
|
−0.81 ± 0.05 |
|
|
|
|||
