ALP-POS-c3a90b22-10

molecule

Metadata

Compound ID ALP-POS-c3a90b22-10

Computed quantities

ΔG / kcal M-1 −10.1 ± 0.3
pIC50 7.3 ± 0.2

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
RUN637 MAT-POS-c7726e07-5_1 molecule ALP-POS-c3a90b22-10_2 molecule −4.1 ± 0.3 work distributions bootstrapping convergence
RUN630 MAT-POS-c7726e07-5_1 molecule ALP-POS-c3a90b22-10_1 molecule −1.7 ± 0.3 work distributions bootstrapping convergence
RUN636 MAT-POS-c7726e07-5_1 molecule ALP-POS-c3a90b22-10_1 molecule −1.3 ± 0.5 work distributions bootstrapping convergence
RUN635 MAT-POS-c7726e07-5_1 molecule ALP-POS-c3a90b22-10_1 molecule −0.7 ± 0.4 work distributions bootstrapping convergence
Last updated 2022-02-17T09:58:36.065595+00:00
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