Tulp, I.; Tamm, T.; Karelson, G.; Dobchev, D.; Martin, D.; Tämm, K.; Savchenko, D.; Jänes, J.; Härk, E.; Kreegipuu, A.; Karelson, M. QSAR for relative binding affinity to estrogen receptor. Q13-418a-0021. Molcode Ltd., 2009.
Compound
| ID: | 22 | |
|---|---|---|
| Name: | (8alpha,9beta,13alpha,14beta,16beta,17alpha)-estra-1,3,5(10)-triene-3,16,17-triol | |
| Description: | ||
| Labels: | ||
| CAS: | 50-27-1 | |
| InChi Code: | InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14+,15-,16-,17+,18-/m0/s1 |
Properties
logER-RBA: Estrogen receptor binding in rat uterine cytosol [%]
| Value | Source or prediction |
|---|---|
| 0.99 |
experimental value |
| -0.36 |
QSAR: Model for estrogen receptor relative binding affinity (Training set) |