| Compound ID | PET-UNK-94036022-9 |
| ΔG / kcal M-1 | −6.6 ± 0.2 |
| pIC50 | 4.8 ± 0.2 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN761 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-94036022-9_1 |
|
2.3 ± 0.3 |
|
|
|
|||
| RUN772 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-94036022-9_2 |
|
2.7 ± 0.3 |
|
|
|
|||
