EDJ-MED-b6c6ee2b-1

molecule

Metadata

Compound ID EDJ-MED-b6c6ee2b-1

Computed quantities

ΔG / kcal M-1 −11.0 ± 0.5
pIC50 8.0 ± 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
RUN1833 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-1_1 molecule −4.8 ± 0.9 work distributions bootstrapping convergence
RUN1832 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-1_1 molecule −3.6 ± 0.6 work distributions bootstrapping convergence
RUN1835 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-1_1 molecule −2.0 ± 0.7 work distributions bootstrapping convergence
RUN1839 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-1_1 molecule −1.9 ± 0.6 work distributions bootstrapping convergence
RUN1837 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-1_1 molecule −1.7 ± 0.7 work distributions bootstrapping convergence
RUN1838 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-1_1 molecule −1.5 ± 0.7 work distributions bootstrapping convergence
RUN1842 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-1_2 molecule −0.8 ± 0.4 work distributions bootstrapping convergence
RUN1836 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-1_2 molecule −0.5 ± 0.3 work distributions bootstrapping convergence
RUN1834 MAT-POS-c7726e07-5_1 molecule EDJ-MED-b6c6ee2b-1_2 molecule −0.4 ± 0.3 work distributions bootstrapping convergence
Last updated 2022-02-21T11:07:49.399401+00:00
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