estrone-3-sulphate

Ligand id: 4749

Name: estrone-3-sulphate

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 89.05
Molecular weight 350.12
XLogP 2.74
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

View interactive charts of activity data from ChEMBL and GtoPdb across species (New!)

Bioactivity Comments
We have been unable to find publicly available affinity data for this drug at its proposed molecular target(s) to substantiate its MMOA, and have therefore not tagged a primary drug target.
Transporters Moving this Compound Across a Lipid Membrane
Transporter EC number Reaction Reference
Sodium/bile acid and sulphated solute cotransporter 6
OATP2B1
Organic anion transporter 3 3
Organic anion transporter 4 1
Sodium/bile acid and sulphated solute cotransporter 1
Selectivity at human transporters
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
OATP1B1 Inhibitor Inhibition 7.2 pIC50 - 2
pIC50 7.2 (IC50 6x10-8 M) [2]
Description: Measured using estropipate, which is estrone-3-sulfate stabilized with piperazine.