EDJ-MED-40e596c8-3

molecule

Metadata

Compound ID EDJ-MED-40e596c8-3

Computed quantities

ΔG / kcal M-1 −8.4 ± 0.5
pIC50 6.1 ± 0.4

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
RUN408 MAT-POS-c7726e07-5_1 molecule EDJ-MED-40e596c8-3_1 molecule −3.2 ± 0.9 work distributions bootstrapping convergence
RUN402 MAT-POS-c7726e07-5_1 molecule EDJ-MED-40e596c8-3_1 molecule −1.8 ± 0.7 work distributions bootstrapping convergence
RUN406 MAT-POS-c7726e07-5_1 molecule EDJ-MED-40e596c8-3_2 molecule −0.9 ± 0.8 work distributions bootstrapping convergence
RUN401 MAT-POS-c7726e07-5_1 molecule EDJ-MED-40e596c8-3_1 molecule −0.9 ± 0.7 work distributions bootstrapping convergence
RUN403 MAT-POS-c7726e07-5_1 molecule EDJ-MED-40e596c8-3_2 molecule −0.3 ± 0.6 work distributions bootstrapping convergence
Last updated 2022-02-16T14:14:17.634701+00:00
Generated by fah-xchem version pre-sprint-5+177.gc0e6636.dirty