EDJ-MED-6b23330e-1

molecule

Metadata

Compound ID EDJ-MED-6b23330e-1

Computed quantities

ΔG / kcal M-1 −10.1 ± 0.4
pIC50 7.4 ± 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
RUN394 MAT-POS-c7726e07-5_1 molecule EDJ-MED-6b23330e-1_1 molecule −2.6 ± 0.5 work distributions bootstrapping convergence
RUN390 MAT-POS-c7726e07-5_1 molecule EDJ-MED-6b23330e-1_1 molecule −2.5 ± 0.6 work distributions bootstrapping convergence
RUN391 MAT-POS-c7726e07-5_1 molecule EDJ-MED-6b23330e-1_1 molecule −2.5 ± 0.5 work distributions bootstrapping convergence
RUN392 MAT-POS-c7726e07-5_1 molecule EDJ-MED-6b23330e-1_2 molecule −2.3 ± 0.2 work distributions bootstrapping convergence
Last updated 2022-02-17T11:31:52.376651+00:00
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