Compound ID | EDJ-MED-ee81482e-3 |
ΔG / kcal M-1 | −1.2 ± 0.5 |
pIC50 | 0.9 ± 0.4 |
ΔG / kcal M-1 | TBD |
pIC50 | TBD |
IC50 / µM | TBD |
RUN | Initial microstate | Final microstate | ΔΔG / kcal M-1 | Work distributions | Convergence | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
RUN2106 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-3_2 |
|
2.0 ± 0.8 |
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RUN2098 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-3_1 |
|
5.0 ± 0.8 |
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RUN2099 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-3_2 |
|
6 ± 1 |
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RUN2101 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-3_1 |
|
5.9 ± 0.8 |
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RUN2102 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-3_2 |
|
6.6 ± 0.9 |
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RUN2104 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-3_1 |
|
7.5 ± 0.7 |
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RUN2100 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-3_1 |
|
7.9 ± 0.8 |
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RUN2103 | MAT-POS-c7726e07-5_1 |
|
EDJ-MED-ee81482e-3_2 |
|
9.2 ± 0.9 |
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