ALP-POS-c3a90b22-6

molecule

Metadata

Compound ID ALP-POS-c3a90b22-6

Computed quantities

ΔG / kcal M-1 −8.0 ± 0.5
pIC50 5.8 ± 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
RUN1246 MAT-POS-c7726e07-5_1 molecule ALP-POS-c3a90b22-6_1 molecule −0.2 ± 0.8 work distributions bootstrapping convergence
RUN1245 MAT-POS-c7726e07-5_1 molecule ALP-POS-c3a90b22-6_1 molecule 1.1 ± 0.8 work distributions bootstrapping convergence
RUN1243 MAT-POS-c7726e07-5_1 molecule ALP-POS-c3a90b22-6_2 molecule 1.2 ± 0.4 work distributions bootstrapping convergence
RUN1247 MAT-POS-c7726e07-5_1 molecule ALP-POS-c3a90b22-6_2 molecule 1.6 ± 0.5 work distributions bootstrapping convergence
RUN1241 MAT-POS-c7726e07-5_1 molecule ALP-POS-c3a90b22-6_1 molecule 3.2 ± 0.9 work distributions bootstrapping convergence
Last updated 2022-02-19T04:34:26.261716+00:00
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