UK-396,082   Click here for help

GtoPdb Ligand ID: 8657

Synonyms: compound 21 [PMID: 17990866] | UK-396082
PDB Ligand
Compound class: Synthetic organic
Comment: UK-396,082 is reported as a selective inhibitor of human thrombin-activatable fibrinolysis inhibitor (TAFI, CPB2) with >1000-fold selectivity over carboxypeptidase N [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 81.14
Molecular weight 239.16
XLogP 0.78
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCn1cnc(c1)CC(C(=O)O)CCCN
Isomeric SMILES CCCn1cnc(c1)C[C@@H](C(=O)O)CCCN
InChI InChI=1S/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/t10-/m0/s1
InChI Key OTDGPKRCQXSTPV-JTQLQIEISA-N
Bioactivity Comments
UK-396,082 exhibits antithrombotic efficacy in a rabbit model of venous thrombosis [1].
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
Carboxypeptidase B2 (plasma) Primary target of this compound Hs Inhibitor Inhibition 8.0 pKi - 1
pKi 8.0 (Ki 1x10-8 M) [1]