10967/234 - QDB Compounds

QsarDB Repository

Garcia-Sosa, A. T.; Maran, U. Using combined docking, chemical fingerprints, and Bayesian classifiers for the androgen receptor binding activity of the CoMPARA data. Toxicological Sciences 2020.
Compound
ID:140-72-7
Name:Cetylpyridinium bromide
Description:
Labels:eval
CAS:140-72-7
InChi Code:InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1
Properties

bindingClass: Androgen Receptor Binding Class

ValueSource or prediction
1

experimental value
0.023492783

Proc.13: Procedure 13, Multivariate Logistic Regression (predicted Binding Class)