EDJ-MED-ee81482e-3

molecule

Metadata

Compound ID EDJ-MED-ee81482e-3

Computed quantities

ΔG / kcal M-1 −1.2 ± 0.5
pIC50 0.9 ± 0.4

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
RUN2106 MAT-POS-c7726e07-5_1 molecule EDJ-MED-ee81482e-3_2 molecule 2.0 ± 0.8 work distributions bootstrapping convergence
RUN2098 MAT-POS-c7726e07-5_1 molecule EDJ-MED-ee81482e-3_1 molecule 5.0 ± 0.8 work distributions bootstrapping convergence
RUN2099 MAT-POS-c7726e07-5_1 molecule EDJ-MED-ee81482e-3_2 molecule 6 ± 1 work distributions bootstrapping convergence
RUN2101 MAT-POS-c7726e07-5_1 molecule EDJ-MED-ee81482e-3_1 molecule 5.9 ± 0.8 work distributions bootstrapping convergence
RUN2102 MAT-POS-c7726e07-5_1 molecule EDJ-MED-ee81482e-3_2 molecule 6.6 ± 0.9 work distributions bootstrapping convergence
RUN2104 MAT-POS-c7726e07-5_1 molecule EDJ-MED-ee81482e-3_1 molecule 7.5 ± 0.7 work distributions bootstrapping convergence
RUN2100 MAT-POS-c7726e07-5_1 molecule EDJ-MED-ee81482e-3_1 molecule 7.9 ± 0.8 work distributions bootstrapping convergence
RUN2103 MAT-POS-c7726e07-5_1 molecule EDJ-MED-ee81482e-3_2 molecule 9.2 ± 0.9 work distributions bootstrapping convergence
Last updated 2022-02-22T10:33:55.124443+00:00
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