| Compound ID | PET-UNK-94036022-7 |
| ΔG / kcal M-1 | −2.4 ± 0.2 |
| pIC50 | 1.7 ± 0.1 |
| ΔG / kcal M-1 | TBD |
| pIC50 | TBD |
| IC50 / µM | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN182 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-94036022-7_1 |
|
6.6 ± 0.3 |
|
|
|
|||
| RUN185 | VLA-UCB-50c39ae8-2_1 |
|
PET-UNK-94036022-7_2 |
|
6.8 ± 0.2 |
|
|
|
|||
