| Compound ID | MAT-POS-983b399a-3 |
| ΔG / kcal M-1 | −6.77 ± 0.10 |
| pIC50 | 4.93 ± 0.07 |
| ΔG / kcal M-1 | −7.10 ± 0.02 |
| pIC50 | 5.17 ± 0.02 |
| IC50 / µM | 6.740 ± 6.740 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN6 | VLA-UCB-50c39ae8-2_1 |
|
MAT-POS-983b399a-3_1 |
|
2.30 ± 0.09 |
|
|
|
|||
