| Compound ID | BRU-THA-55eab31a-1 |
| ΔG / kcal M-1 | −7.81 ± 0.10 |
| pIC50 | 5.69 ± 0.07 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN348 | VLA-UCB-50c39ae8-2_1 |
|
BRU-THA-55eab31a-1_1 |
|
1.27 ± 0.09 |
|
|
|
|||
