EDJ-MED-dfa1d800-2

molecule

Metadata

Compound ID EDJ-MED-dfa1d800-2

Computed quantities

ΔG / kcal M-1 −5.8 ± 0.4
pIC50 4.2 ± 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
RUN1021 MAT-POS-c7726e07-5_1 molecule EDJ-MED-dfa1d800-2_1 molecule −0.5 ± 0.6 work distributions bootstrapping convergence
RUN1024 MAT-POS-c7726e07-5_1 molecule EDJ-MED-dfa1d800-2_1 molecule 0.4 ± 0.5 work distributions bootstrapping convergence
RUN1022 MAT-POS-c7726e07-5_1 molecule EDJ-MED-dfa1d800-2_1 molecule 0.5 ± 0.4 work distributions bootstrapping convergence
RUN1026 MAT-POS-c7726e07-5_1 molecule EDJ-MED-dfa1d800-2_1 molecule 1.8 ± 0.4 work distributions bootstrapping convergence
Last updated 2022-02-18T09:29:17.344482+00:00
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