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: | 2667-89-2 | |
|---|---|---|
| Name: | Bisbentiamine | |
| Description: | ||
| Labels: | eval | |
| CAS: | 2667-89-2 | |
| InChi Code: | InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44) |
Properties
bindingClass: Androgen Receptor Binding Class
| Value | Source or prediction |
|---|---|
| 0 |
experimental value |
| 0.054625176 |
Proc.13: Procedure 13, Multivariate Logistic Regression (predicted Binding Class) |