| Compound ID | EDJ-MED-cc48ee33-5 |
| ΔG / kcal M-1 | −12.6 ± 0.6 |
| pIC50 | 9.2 ± 0.4 |
| ΔG / kcal M-1 | −8.6 ± 0.1 |
| pIC50 | 6.3 ± 0.1 |
| IC50 / µM | 0.501 ± 0.501 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN454 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-cc48ee33-5_1 |
|
−5.4 ± 0.6 |
|
|
|
|||
| RUN452 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-cc48ee33-5_1 |
|
−5.0 ± 0.6 |
|
|
|
|||
