| Compound ID | ALP-POS-ecbed2ba-9 |
| ΔG / kcal M-1 | −9.6 ± 0.4 |
| pIC50 | 7.0 ± 0.3 |
| ΔG / kcal M-1 | −9.26 ± 0.01 |
| pIC50 | 6.742 ± 0.008 |
| IC50 / µM | 0.181 ± 0.181 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN178 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-9_1 |
|
−0.6 ± 0.4 |
|
|
|
|||
