compound 14j [PMID: 27050842]   Click here for help

GtoPdb Ligand ID: 9147

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 14j is a potent and selective inhibitor of neuronal nitric oxide synthase (nNOS) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 63.83
Molecular weight 284.2
XLogP 1.91
No. Lipinski's rules broken 0
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Canonical SMILES CNCCCc1cncc(c1)CCc1cc(C)cc(n1)N
Isomeric SMILES CNCCCc1cncc(c1)CCc1cc(C)cc(n1)N
InChI InChI=1S/C17H24N4/c1-13-8-16(21-17(18)9-13)6-5-15-10-14(11-20-12-15)4-3-7-19-2/h8-12,19H,3-7H2,1-2H3,(H2,18,21)
Bioactivity Comments
1761-fold selective for human nNOS vs. human eNOS.
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Neuronal NOS Primary target of this compound Hs Inhibitor Inhibition 7.9 pKi - 1
pKi 7.9 (Ki 1.3x10-8 M) [1]
Neuronal NOS Rn Inhibitor Inhibition 7.8 pKi - 1
pKi 7.8 (Ki 1.6x10-8 M) [1]