ALP-POS-c3a90b22-6

molecule

Metadata

Compound ID ALP-POS-c3a90b22-6

Computed quantities

ΔG / kcal M-1 −14.4 ± 0.4
pIC50 10.5 ± 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
RUN157 MAT-POS-c7726e07-5_1 molecule ALP-POS-c3a90b22-6_2 molecule −9.1 ± 0.6 work distributions bootstrapping convergence
RUN159 MAT-POS-c7726e07-5_1 molecule ALP-POS-c3a90b22-6_2 molecule −7.2 ± 0.4 work distributions bootstrapping convergence
RUN160 MAT-POS-c7726e07-5_1 molecule ALP-POS-c3a90b22-6_1 molecule 0.9 ± 0.4 work distributions bootstrapping convergence
RUN156 MAT-POS-c7726e07-5_1 molecule ALP-POS-c3a90b22-6_1 molecule 1.1 ± 0.5 work distributions bootstrapping convergence
RUN158 MAT-POS-c7726e07-5_1 molecule ALP-POS-c3a90b22-6_1 molecule 1.5 ± 0.5 work distributions bootstrapping convergence
Last updated 2022-02-16T05:21:13.179594+00:00
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