Lys[Z(NO2)]-Pro   Click here for help

GtoPdb Ligand ID: 4498

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 165.1
Molecular weight 408.16
XLogP -1.12
No. Lipinski's rules broken 0
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Canonical SMILES O=C(Oc1ccc(cc1)[N+](=O)[O-])NCCCCC(C(=O)N1CCCC1C(=O)O)N
Isomeric SMILES O=C(Oc1ccc(cc1)[N+](=O)[O-])NCCCCC(C(=O)N1CCC[C@H]1C(=O)O)N
InChI InChI=1S/C18H24N4O7/c19-14(16(23)21-11-3-5-15(21)17(24)25)4-1-2-10-20-18(26)29-13-8-6-12(7-9-13)22(27)28/h6-9,14-15H,1-5,10-11,19H2,(H,20,26)(H,24,25)/t14?,15-/m0/s1
Selectivity at transporters
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Peptide transporter 2 Hs Inhibitor Inhibition 6.2 pKi - 1,3
pKi 6.2 [1,3]
Peptide transporter 1 Hs Inhibitor Inhibition 5.0 – 5.3 pKi - 2
pKi 5.0 – 5.3 (Ki 1x10-5 – 5x10-6 M) [2]