10967/236 - QDB Compounds

QsarDB Repository

Piir, G.; Sild, S.; Maran, U. Binary and multi-class classification for androgen receptor agonists, antagonists and binders. Chemosphere 2021, 262, 128313.

Compound

ID:58
Name:Estrone
Description:
Labels:
CAS:53-16-7
InChi Code:InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3

Properties

Agonists: Activity in AR agonist pathway

ValueSource or prediction
agonist

experimental value

agonist

Agonists_model: Agonist model (Training set)

agonist

Agonists_model: Agonist model (OOB)

Antagonists: Activity in AR antagonist pathway

ValueSource or prediction
antagonist

experimental value

antagonist

Antagonists_model: Antagonist model (Training set)

antagonist

Antagonists_model: Antagonist model (OOB)

Binders: Activity in androgen receptor

ValueSource or prediction
binder

experimental value

binder

Binders_model: Binding model (Training set)

binder

Binders_model: Binding model (OOB)