| Compound ID | EN300-139167_2 |
| ΔG / kcal M-1 | −14.9 ± 0.1 |
| IC50 / µM | TBD |
| pIC50 | TBD |
| RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| RUN1362 | MAT-POS-8a69d52e-7_1 |
|
EN300-139167_2_1 |
|
−2.0 ± 0.3 |
|
|
||||
| RUN1370 | MAT-POS-8a69d52e-7_1 |
|
EN300-139167_2_1 |
|
−1.9 ± 0.3 |
|
|
||||
| RUN916 | MAT-POS-8a69d52e-7_1 |
|
EN300-139167_2_2 |
|
−1.6 ± 0.3 |
|
|
||||
| RUN908 | MAT-POS-8a69d52e-7_1 |
|
EN300-139167_2_2 |
|
−1.6 ± 0.3 |
|
|
||||
| RUN924 | MAT-POS-8a69d52e-7_1 |
|
EN300-139167_2_2 |
|
−1.5 ± 0.3 |
|
|
||||
| RUN1354 | MAT-POS-8a69d52e-7_1 |
|
EN300-139167_2_1 |
|
−1.4 ± 0.3 |
|
|
||||