compound 1b [PMID: 18078750]

Ligand id: 8627

Name: compound 1b [PMID: 18078750]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 105.2
Molecular weight 405.14
XLogP 9.81
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

View interactive charts of activity data from GtoPdb and ChEMBL (where available) across species

Bioactivity Comments
Of the enxymes tested, compound 1b has weakest inhibitory activity against ACE2 (Ki 1400nM) and is most potent against neprilysin (MME) [1]. Angiotensin-converting enzyme (ACE) and pancreatic carboxypeptidase A1 (CPA1) are inhibited moderately [1].
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
Neutral endopeptidase Hs Inhibitor Inhibition 8.9 pKi - 1
pKi 8.9 (Ki 1.3x10-9 M) [1]
Carboxypeptidase A1 (pancreatic) Hs Inhibitor Inhibition 6.5 pKi - 1
pKi 6.5 (Ki 3.1x10-7 M) [1]