Compound ID | VLA-UNK-61877630-3 |
ΔG / kcal M-1 | −8.9 ± 0.3 |
pIC50 | 6.5 ± 0.2 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN608 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-61877630-3_1 |
|
−1.7 ± 0.5 |
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RUN610 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-61877630-3_1 |
|
−1.7 ± 0.3 |
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RUN607 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-61877630-3_2 |
|
−0.8 ± 0.5 |
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RUN609 | MAT-POS-c7726e07-5_1 |
|
VLA-UNK-61877630-3_2 |
|
−0.0 ± 0.5 |
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