EDJ-MED-ee81482e-3

molecule

Metadata

Compound ID EDJ-MED-ee81482e-3

Computed quantities

ΔG / kcal M-1 −1.6 ± 0.8
pIC50 1.2 ± 0.6

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
RUN1015 MAT-POS-c7726e07-5_1 molecule EDJ-MED-ee81482e-3_2 molecule −1.5 ± 0.9 work distributions bootstrapping convergence
RUN1012 MAT-POS-c7726e07-5_1 molecule EDJ-MED-ee81482e-3_1 molecule −0.9 ± 0.9 work distributions bootstrapping convergence
RUN1014 MAT-POS-c7726e07-5_1 molecule EDJ-MED-ee81482e-3_2 molecule −0.9 ± 0.9 work distributions bootstrapping convergence
RUN1016 MAT-POS-c7726e07-5_1 molecule EDJ-MED-ee81482e-3_1 molecule 3 ± 1 work distributions bootstrapping convergence
RUN1013 MAT-POS-c7726e07-5_1 molecule EDJ-MED-ee81482e-3_1 molecule 2.7 ± 1.0 work distributions bootstrapping convergence
RUN1011 MAT-POS-c7726e07-5_1 molecule EDJ-MED-ee81482e-3_2 molecule 3.2 ± 1.0 work distributions bootstrapping convergence
RUN1017 MAT-POS-c7726e07-5_1 molecule EDJ-MED-ee81482e-3_1 molecule 6 ± 1 work distributions bootstrapping convergence
RUN1018 MAT-POS-c7726e07-5_1 molecule EDJ-MED-ee81482e-3_2 molecule 8.1 ± 0.9 work distributions bootstrapping convergence
Last updated 2022-02-18T12:20:33.726720+00:00
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