EDJ-MED-468565e0-2

molecule

Metadata

Compound ID EDJ-MED-468565e0-2

Computed quantities

ΔG / kcal M-1 7.6 ± 0.7
pIC50 −5.5 ± 0.5

Experimental data

ΔG / kcal M-1 TBD
pIC50 TBD
IC50 / µM TBD

Transformations

RUN Initial microstate Final microstate ΔΔG / kcal M-1 Work distributions Convergence
RUN2147 MAT-POS-c7726e07-5_1 molecule EDJ-MED-468565e0-2_1 molecule 8 ± 1 work distributions bootstrapping convergence
RUN2142 MAT-POS-c7726e07-5_1 molecule EDJ-MED-468565e0-2_1 molecule 12 ± 1 work distributions bootstrapping convergence
RUN2145 MAT-POS-c7726e07-5_1 molecule EDJ-MED-468565e0-2_1 molecule 12 ± 1 work distributions bootstrapping convergence
RUN2143 MAT-POS-c7726e07-5_1 molecule EDJ-MED-468565e0-2_1 molecule 17.0 ± 0.9 work distributions bootstrapping convergence
Last updated 2022-02-22T14:09:22.639960+00:00
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