| Compound ID | ALP-POS-ecbed2ba-2 |
| ΔG / kcal M-1 | −6.0 ± 0.3 |
| pIC50 | 4.4 ± 0.2 |
| 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN414 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-2_2 |
|
2.8 ± 0.4 |
|
|
|
|||
| RUN419 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-2_1 |
|
3.6 ± 0.4 |
|
|
|
|||
