EDJ-MED-b6c6ee2b-2

molecule

Metadata

Compound ID EDJ-MED-b6c6ee2b-2

Computed quantities

ΔG / kcal M-1 −10.5 ± 0.1
pIC50 7.68 ± 0.10

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
RUN1314 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-2_2 molecule −1.6 ± 0.3 work distributions bootstrapping convergence
RUN1315 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-2_2 molecule −1.4 ± 0.3 work distributions bootstrapping convergence
RUN1312 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-2_1 molecule −0.98 ± 0.04 work distributions bootstrapping convergence
RUN1311 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-2_1 molecule −0.95 ± 0.04 work distributions bootstrapping convergence
RUN1310 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-2_1 molecule −0.88 ± 0.04 work distributions bootstrapping convergence
RUN1313 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-2_1 molecule −0.80 ± 0.06 work distributions bootstrapping convergence
Last updated 2022-02-19T19:30:15.528408+00:00
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