EDJ-MED-4138fde9-4

molecule

Metadata

Compound ID EDJ-MED-4138fde9-4

Computed quantities

ΔG / kcal M-1 −7.5 ± 0.4
pIC50 5.4 ± 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
RUN1002 MAT-POS-c7726e07-5_1 molecule EDJ-MED-4138fde9-4_2 molecule −1.2 ± 0.4 work distributions bootstrapping convergence
RUN1001 MAT-POS-c7726e07-5_1 molecule EDJ-MED-4138fde9-4_2 molecule −0.7 ± 0.5 work distributions bootstrapping convergence
RUN998 MAT-POS-c7726e07-5_1 molecule EDJ-MED-4138fde9-4_1 molecule −0.7 ± 0.8 work distributions bootstrapping convergence
RUN1003 MAT-POS-c7726e07-5_1 molecule EDJ-MED-4138fde9-4_1 molecule 0.1 ± 0.6 work distributions bootstrapping convergence
RUN1006 MAT-POS-c7726e07-5_1 molecule EDJ-MED-4138fde9-4_1 molecule 0.1 ± 0.6 work distributions bootstrapping convergence
RUN1000 MAT-POS-c7726e07-5_1 molecule EDJ-MED-4138fde9-4_1 molecule 0.4 ± 0.7 work distributions bootstrapping convergence
Last updated 2022-02-18T15:18:39.580592+00:00
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