EDJ-MED-b6c6ee2b-2

molecule

Metadata

Compound ID EDJ-MED-b6c6ee2b-2

Computed quantities

ΔG / kcal M-1 −9.2 ± 0.2
pIC50 6.7 ± 0.2

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
RUN225 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-2_2 molecule −3.9 ± 0.3 work distributions bootstrapping convergence
RUN229 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-2_2 molecule −2.3 ± 0.3 work distributions bootstrapping convergence
RUN226 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-2_1 molecule −0.78 ± 0.04 work distributions bootstrapping convergence
RUN223 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-2_1 molecule −0.74 ± 0.05 work distributions bootstrapping convergence
RUN224 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-2_1 molecule −0.64 ± 0.06 work distributions bootstrapping convergence
RUN228 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-2_1 molecule −0.61 ± 0.05 work distributions bootstrapping convergence
Last updated 2022-02-16T05:21:13.179594+00:00
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