| Compound ID | ALP-POS-ecbed2ba-2 |
| ΔG / kcal M-1 | −8.2 ± 0.5 |
| pIC50 | 6.0 ± 0.4 |
| ΔG / kcal M-1 | −9.16 ± 0.01 |
| pIC50 | 6.68 ± 0.01 |
| IC50 / µM | 0.211 ± 0.211 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1393 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-2_1 |
|
0.5 ± 0.5 |
|
|
|
|||
| RUN1388 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-2_2 |
|
2.7 ± 0.5 |
|
|
|
|||
