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: | 114899-77-3 | |
|---|---|---|
| Name: | Trabectedin | |
| Description: | ||
| Labels: | eval | |
| CAS: | 114899-77-3 | |
| InChi Code: | InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3 |
Properties
bindingClass: Androgen Receptor Binding Class
| Value | Source or prediction |
|---|---|
| 1 |
experimental value |
| 0.102507532 |
Proc.13: Procedure 13, Multivariate Logistic Regression (predicted Binding Class) |