| Compound ID | EN300-92031_3_1 |
| ΔG / kcal M-1 | −12.9 ± 0.6 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN3267 | MAT-POS-b3e365b9-1_1 |
|
EN300-92031_3_1_2 |
|
−4.9 ± 0.6 |
|
|
||||
| RUN3309 | MAT-POS-b3e365b9-1_1 |
|
EN300-92031_3_1_1 |
|
−1.8 ± 0.7 |
|
|
||||
| RUN3310 | MAT-POS-b3e365b9-1_1 |
|
EN300-92031_3_1_4 |
|
1.2 ± 0.5 |
|
|
||||
| RUN3315 | MAT-POS-b3e365b9-1_1 |
|
EN300-92031_3_1_3 |
|
3.2 ± 0.6 |
|
|
||||