| Compound ID | ALP-POS-ecbed2ba-14 |
| ΔG / kcal M-1 | −4.1 ± 0.2 |
| pIC50 | 3.0 ± 0.2 |
| ΔG / kcal M-1 | −9.03 ± 0.02 |
| pIC50 | 6.58 ± 0.01 |
| IC50 / µM | 0.263 ± 0.263 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN628 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-14_2 |
|
4.6 ± 0.2 |
|
|
|
|||
| RUN640 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-14_1 |
|
6.0 ± 0.3 |
|
|
|
|||
