| Compound ID | EDJ-MED-8bb691af-4 |
| ΔG / kcal M-1 | −9.51 ± 0.08 |
| pIC50 | 6.93 ± 0.06 |
| 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 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1134 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-8bb691af-4_1 |
|
−0.03 ± 0.02 |
|
|
|
|||
| RUN1130 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-8bb691af-4_1 |
|
−0.00 ± 0.02 |
|
|
|
|||
| RUN1133 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-8bb691af-4_1 |
|
0.02 ± 0.02 |
|
|
|
|||
| RUN1135 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-8bb691af-4_2 |
|
0.1 ± 0.3 |
|
|
|
|||
