EDJ-MED-40e596c8-1

molecule

Metadata

Compound ID EDJ-MED-40e596c8-1

Computed quantities

ΔG / kcal M-1 −7.2 ± 0.4
pIC50 5.2 ± 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
RUN164 MAT-POS-c7726e07-5_1 molecule EDJ-MED-40e596c8-1_1 molecule −2.9 ± 0.6 work distributions bootstrapping convergence
RUN163 MAT-POS-c7726e07-5_1 molecule EDJ-MED-40e596c8-1_1 molecule −2.7 ± 0.7 work distributions bootstrapping convergence
RUN162 MAT-POS-c7726e07-5_1 molecule EDJ-MED-40e596c8-1_2 molecule −1.3 ± 0.4 work distributions bootstrapping convergence
RUN168 MAT-POS-c7726e07-5_1 molecule EDJ-MED-40e596c8-1_2 molecule 0.1 ± 0.4 work distributions bootstrapping convergence
RUN161 MAT-POS-c7726e07-5_1 molecule EDJ-MED-40e596c8-1_1 molecule 2.4 ± 0.8 work distributions bootstrapping convergence
Last updated 2022-02-16T05:21:13.179594+00:00
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