EDJ-MED-40e596c8-2

molecule

Metadata

Compound ID EDJ-MED-40e596c8-2

Computed quantities

ΔG / kcal M-1 −8.2 ± 0.8
pIC50 5.9 ± 0.6

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
RUN518 MAT-POS-c7726e07-5_1 molecule EDJ-MED-40e596c8-2_1 molecule −2.0 ± 0.9 work distributions bootstrapping convergence
RUN516 MAT-POS-c7726e07-5_1 molecule EDJ-MED-40e596c8-2_1 molecule −1.7 ± 0.9 work distributions bootstrapping convergence
RUN514 MAT-POS-c7726e07-5_1 molecule EDJ-MED-40e596c8-2_1 molecule −0.9 ± 0.9 work distributions bootstrapping convergence
RUN515 MAT-POS-c7726e07-5_1 molecule EDJ-MED-40e596c8-2_2 molecule −0.4 ± 0.6 work distributions bootstrapping convergence
RUN520 MAT-POS-c7726e07-5_1 molecule EDJ-MED-40e596c8-2_2 molecule 1.5 ± 0.7 work distributions bootstrapping convergence
Last updated 2022-02-16T23:08:10.654179+00:00
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