| Compound ID | MIK-ENA-5d9157e9-2 |
| ΔG / kcal M-1 | −8.8 ± 0.9 |
| pIC50 | 6.4 ± 0.6 |
| ΔG / kcal M-1 | −6.7 ± 0.1 |
| pIC50 | 4.9 ± 0.1 |
| IC50 / µM | 12.589 ± 12.589 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN432 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-5d9157e9-2_1 |
|
−1.3 ± 0.9 |
|
|
|
|||
| RUN431 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-5d9157e9-2_1 |
|
−1.1 ± 0.9 |
|
|
|
|||
