| Compound ID | VLA-UCB-29506327-1 |
| ΔG / kcal M-1 | −9.62 ± 0.06 |
| pIC50 | 7.01 ± 0.05 |
| ΔG / kcal M-1 | −8.07 ± 0.01 |
| pIC50 | 5.879 ± 0.007 |
| IC50 / µM | 1.320 ± 1.320 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN17 | VLA-UCB-50c39ae8-2_1 |
|
VLA-UCB-29506327-1_1 |
|
−0.55 ± 0.05 |
|
|
|
|||
