| Compound ID | ALP-POS-ecbed2ba-13 |
| ΔG / kcal M-1 | −8.5 ± 0.5 |
| pIC50 | 6.2 ± 0.4 |
| ΔG / kcal M-1 | −8.71 ± 0.03 |
| pIC50 | 6.35 ± 0.02 |
| IC50 / µM | 0.448 ± 0.448 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1707 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-13_2 |
|
0.2 ± 0.6 |
|
|
|
|||
| RUN1715 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-13_1 |
|
2.3 ± 0.5 |
|
|
|
|||
