| Compound ID | EDJ-MED-8bb691af-4 |
| ΔG / kcal M-1 | −10.3 ± 0.3 |
| pIC50 | 7.5 ± 0.2 |
| ΔG / kcal M-1 | −9.5 ± 0.1 |
| pIC50 | 6.9 ± 0.1 |
| IC50 / µM | 0.126 ± 0.126 |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN47 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-8bb691af-4_1 |
|
−3.9 ± 0.5 |
|
|
|
|||
| RUN45 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-8bb691af-4_1 |
|
−3.5 ± 0.6 |
|
|
|
|||
| RUN46 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-8bb691af-4_2 |
|
−2.7 ± 0.3 |
|
|
|
|||
| RUN49 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-8bb691af-4_1 |
|
−2.6 ± 0.5 |
|
|
|
|||
