| Compound ID | NAU-LAT-2fed8305-1 |
| ΔG / kcal M-1 | −7.71 ± 0.05 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN453 | ADA-UCB-6c2cb422-1_1 |
|
NAU-LAT-2fed8305-1_1 |
|
−0.30 ± 0.04 |
|
|
||||