MAT-POS-38eb6498-3

molecule

Metadata

Compound ID MAT-POS-38eb6498-3

Computed quantities

ΔG / kcal M-1 −12.8 ± 0.5
pIC50 9.3 ± 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
RUN727 MAT-POS-c7726e07-5_1 molecule MAT-POS-38eb6498-3_1 molecule −8.1 ± 0.6 work distributions bootstrapping convergence
RUN726 MAT-POS-c7726e07-5_1 molecule MAT-POS-38eb6498-3_1 molecule −7.1 ± 0.6 work distributions bootstrapping convergence
RUN731 MAT-POS-c7726e07-5_1 molecule MAT-POS-38eb6498-3_1 molecule −6.9 ± 0.8 work distributions bootstrapping convergence
RUN725 MAT-POS-c7726e07-5_1 molecule MAT-POS-38eb6498-3_1 molecule −6.4 ± 0.7 work distributions bootstrapping convergence
RUN730 MAT-POS-c7726e07-5_1 molecule MAT-POS-38eb6498-3_1 molecule −5.5 ± 0.9 work distributions bootstrapping convergence
RUN729 MAT-POS-c7726e07-5_1 molecule MAT-POS-38eb6498-3_1 molecule −5.2 ± 0.7 work distributions bootstrapping convergence
RUN732 MAT-POS-c7726e07-5_1 molecule MAT-POS-38eb6498-3_2 molecule −4.9 ± 0.5 work distributions bootstrapping convergence
RUN728 MAT-POS-c7726e07-5_1 molecule MAT-POS-38eb6498-3_2 molecule −4.7 ± 0.5 work distributions bootstrapping convergence
RUN733 MAT-POS-c7726e07-5_1 molecule MAT-POS-38eb6498-3_2 molecule −4.2 ± 0.5 work distributions bootstrapping convergence
Last updated 2022-02-17T15:41:02.704733+00:00
Generated by fah-xchem version pre-sprint-5+177.gc0e6636.dirty