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: | 45 | |
|---|---|---|
| Name: | (8alpha,9beta,13alpha,14beta,17alpha)-17-ethynyl-3-methoxyestra-1,3,5(10)-trien-17-ol | |
| Description: | ||
| Labels: | ||
| CAS: | 72-33-3 | |
| InChi Code: | InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18+,19-,20-,21+/m0/s1 |
Properties
logER-RBA: Estrogen receptor binding in rat uterine cytosol [%]
| Value | Source or prediction |
|---|---|
| 0.35 |
experimental value |
| 1.41 |
QSAR: Model for estrogen receptor relative binding affinity (Training set) |