EDJ-MED-33064c06-16

molecule

Metadata

Compound ID EDJ-MED-33064c06-16

Computed quantities

ΔG / kcal M-1 −8.8 ± 0.5
pIC50 6.4 ± 0.3

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
RUN714 MAT-POS-c7726e07-5_1 molecule EDJ-MED-33064c06-16_1 molecule −3.4 ± 0.5 work distributions bootstrapping convergence
RUN713 MAT-POS-c7726e07-5_1 molecule EDJ-MED-33064c06-16_1 molecule −2.6 ± 0.5 work distributions bootstrapping convergence
RUN716 MAT-POS-c7726e07-5_1 molecule EDJ-MED-33064c06-16_2 molecule −2.0 ± 0.6 work distributions bootstrapping convergence
RUN717 MAT-POS-c7726e07-5_1 molecule EDJ-MED-33064c06-16_1 molecule −0.6 ± 0.8 work distributions bootstrapping convergence
Last updated 2022-02-17T14:32:06.643686+00:00
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