| Compound ID | PET-UNK-14142a25-10 |
| ΔG / kcal M-1 | −6.9 ± 0.1 |
| pIC50 | 5.04 ± 0.08 |
| ΔG / kcal M-1 | −9.57 ± 0.02 |
| pIC50 | 6.97 ± 0.02 |
| IC50 / µM | 0.107 ± 0.107 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN54 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-14142a25-10_1 |
|
2.15 ± 0.10 |
|
|
|
|||
