compound 4 [PMID: 19954973]   Click here for help

GtoPdb Ligand ID: 8623

Compound class: Synthetic organic
Comment: Compound 4 is reported to inhibit the activatable fibrinolysis inhibitor, plasma carboxypeptidase B2 (CPB2) [1]. Inhibitors of CBP2 have been investigated as novel treatments for thrombosis.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 89.85
Molecular weight 275.13
XLogP 0.73
No. Lipinski's rules broken 0
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Canonical SMILES NCCOC(C(=O)O)Cc1ncn(c1)c1ccccc1
Isomeric SMILES NCCO[C@H](C(=O)O)Cc1ncn(c1)c1ccccc1
InChI InChI=1S/C14H17N3O3/c15-6-7-20-13(14(18)19)8-11-9-17(10-16-11)12-4-2-1-3-5-12/h1-5,9-10,13H,6-8,15H2,(H,18,19)/t13-/m0/s1
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Carboxypeptidase B2 (plasma) Primary target of this compound Hs Inhibitor Inhibition 8.5 pKi - 1
pKi 8.5 (Ki 3.5x10-9 M) [1]
Carboxypeptidase B1 (tissue) Hs Inhibitor Inhibition 7.6 pKi - 1
pKi 7.6 (Ki 2.7x10-8 M) [1]