| Compound ID | JAG-UCB-a3ef7265-9 |
| ΔG / kcal M-1 | −6.3 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN89 | ADA-UCB-6c2cb422-1_1 |
|
JAG-UCB-a3ef7265-9_1 |
|
1.6 ± 0.3 |
|
|
||||