| Compound ID | ALP-POS-4483ae88-2 |
| ΔG / kcal M-1 | −6.6 ± 0.2 |
| pIC50 | 4.8 ± 0.1 |
| ΔG / kcal M-1 | −9.01 ± 0.01 |
| pIC50 | 6.56 ± 0.01 |
| IC50 / µM | 0.275 ± 0.275 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN146 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-4483ae88-2_2 |
|
2.1 ± 0.2 |
|
|
|
|||
| RUN138 | VLA-UCB-50c39ae8-2_1 |
|
ALP-POS-4483ae88-2_1 |
|
4.3 ± 0.2 |
|
|
|
|||
