4-AMBA   Click here for help

GtoPdb Ligand ID: 4702

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 63.32
Molecular weight 151.06
XLogP 0.76
No. Lipinski's rules broken 0
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Canonical SMILES NCc1ccc(cc1)C(=O)O
Isomeric SMILES NCc1ccc(cc1)C(=O)O
InChI InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)
Selectivity at transporters
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Peptide transporter 2 Hs Inhibitor Inhibition 2.5 pKi - 2,5
pKi 2.5 [2,5]
Peptide transporter 1 Hs Inhibitor Inhibition 2.3 pKi - 1,3-4
pKi 2.3 [1,3-4]