| Compound ID | ALP-POS-ecbed2ba-8 |
| ΔG / kcal M-1 | −5.8 ± 0.5 |
| pIC50 | 4.2 ± 0.4 |
| ΔG / kcal M-1 | −9.03 ± 0.04 |
| pIC50 | 6.58 ± 0.03 |
| IC50 / µM | 0.263 ± 0.263 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1286 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-8_1 |
|
2.9 ± 0.5 |
|
|
|
|||
| RUN1279 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-ecbed2ba-8_2 |
|
4.4 ± 0.6 |
|
|
|
|||
