| Compound ID | ALP-POS-ecbed2ba-13 |
| ΔG / kcal M-1 | −5.0 ± 0.4 |
| pIC50 | 3.7 ± 0.3 |
| 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN254 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-13_1 |
|
3.6 ± 0.4 |
|
|
|
|||
| RUN246 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-13_2 |
|
5.5 ± 0.4 |
|
|
|
|||
