10967/259 - QDB Compounds

QsarDB Repository

Piir, G.; Sild, S.; Maran, U. Interpretable machine learning for the identification of estrogen receptor agonists, antagonists, and binders. Chemosphere 2024, 347, 140671.

Compound

ID:e7266
Name:Cinacalcet hydrochloride
Description:
Labels:
CAS:364782-34-3
InChi Code:InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3

Properties

er_ant: Activity in ER antagonist pathway

ValueSource or prediction
antagonist

experimental value

antagonist

Tab3.antagonists: Model for ER activity on antagonists pathway (Evaluation set)

er_bin: Binding activity in estrogen receptor

ValueSource or prediction
binder

experimental value

binder

Tab3.binders: Model for binding in ER (Evaluation set)