| Compound ID | MIK-ENA-edcfce18-1 |
| ΔG / kcal M-1 | −5.4 ± 0.6 |
| pIC50 | 3.9 ± 0.4 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN889 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-edcfce18-1_2 |
|
−1.0 ± 0.8 |
|
|
|
|||
| RUN883 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-edcfce18-1_1 |
|
−0.5 ± 0.9 |
|
|
|
|||
| RUN884 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-edcfce18-1_1 |
|
1.9 ± 0.7 |
|
|
|
|||
| RUN885 | MAT-POS-c7726e07-5_1 |
|
MIK-ENA-edcfce18-1_2 |
|
2.7 ± 0.7 |
|
|
|
|||
