PET-UNK-c6bcc80b-12

molecule

Metadata

Compound ID PET-UNK-c6bcc80b-12

Computed quantities

ΔG / kcal M-1 −11.3 ± 0.3
pIC50 8.2 ± 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
RUN789 MAT-POS-c7726e07-5_1 molecule PET-UNK-c6bcc80b-12_2 molecule −4.9 ± 0.5 work distributions bootstrapping convergence
RUN782 MAT-POS-c7726e07-5_1 molecule PET-UNK-c6bcc80b-12_2 molecule −4.4 ± 0.4 work distributions bootstrapping convergence
RUN786 MAT-POS-c7726e07-5_1 molecule PET-UNK-c6bcc80b-12_1 molecule −4.2 ± 0.9 work distributions bootstrapping convergence
RUN780 MAT-POS-c7726e07-5_1 molecule PET-UNK-c6bcc80b-12_1 molecule −3.8 ± 0.8 work distributions bootstrapping convergence
RUN781 MAT-POS-c7726e07-5_1 molecule PET-UNK-c6bcc80b-12_1 molecule −3.3 ± 0.8 work distributions bootstrapping convergence
RUN787 MAT-POS-c7726e07-5_1 molecule PET-UNK-c6bcc80b-12_1 molecule −2.9 ± 0.7 work distributions bootstrapping convergence
Last updated 2022-02-17T19:42:59.095223+00:00
Generated by fah-xchem version pre-sprint-5+177.gc0e6636.dirty