EDJ-MED-40e596c8-1

molecule

Metadata

Compound ID EDJ-MED-40e596c8-1

Computed quantities

ΔG / kcal M-1 −9.9 ± 0.5
pIC50 7.2 ± 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
RUN1251 MAT-POS-c7726e07-5_1 molecule EDJ-MED-40e596c8-1_2 molecule −0.7 ± 0.5 work distributions bootstrapping convergence
RUN1253 MAT-POS-c7726e07-5_1 molecule EDJ-MED-40e596c8-1_2 molecule −0.6 ± 0.5 work distributions bootstrapping convergence
RUN1250 MAT-POS-c7726e07-5_1 molecule EDJ-MED-40e596c8-1_1 molecule −0.6 ± 0.8 work distributions bootstrapping convergence
RUN1248 MAT-POS-c7726e07-5_1 molecule EDJ-MED-40e596c8-1_1 molecule 1.6 ± 0.6 work distributions bootstrapping convergence
RUN1252 MAT-POS-c7726e07-5_1 molecule EDJ-MED-40e596c8-1_1 molecule 2.6 ± 0.8 work distributions bootstrapping convergence
Last updated 2022-02-19T05:13:05.818573+00:00
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