| Compound ID | ALP-POS-ecbed2ba-3 |
| ΔG / kcal M-1 | −7.2 ± 0.2 |
| pIC50 | 5.2 ± 0.2 |
| ΔG / kcal M-1 | −9.03 ± 0.03 |
| pIC50 | 6.58 ± 0.02 |
| IC50 / µM | 0.265 ± 0.265 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN686 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-3_1 |
|
1.5 ± 0.2 |
|
|
|
|||
| RUN687 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-3_2 |
|
3.9 ± 0.4 |
|
|
|
|||
