| Compound ID | JOH-UNI-ea72002d-1 |
| ΔG / kcal M-1 | −9.8 ± 0.3 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN2482 | PET-UNK-29afea89-2_1 |
|
JOH-UNI-ea72002d-1_2 |
|
−3.5 ± 0.3 |
|
|
||||
| RUN2480 | PET-UNK-29afea89-2_1 |
|
JOH-UNI-ea72002d-1_1 |
|
0.7 ± 0.3 |
|
|
||||