β-alanine   Click here for help

GtoPdb Ligand ID: 2365

PDB Ligand
Compound class: Metabolite
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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 89.05
XLogP -1.03
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCCC(=O)O
Isomeric SMILES NCCC(=O)O
InChI InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
InChI Key UCMIRNVEIXFBKS-UHFFFAOYSA-N
Natural/Endogenous Targets
Target
MRGPRD
Transporters Moving this Compound Across a Lipid Membrane
Transporter EC number Reaction Reference
GAT2
GAT3
TauT
ATB0,+ 1-2
Vesicular inhibitory amino acid transporter
Proton-coupled Amino acid Transporter 1 10
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
MRGPRD Rn Agonist Agonist 4.8 pEC50 - 7
pEC50 4.8 (EC50 1.4x10-5 M) [7]
MRGPRD Ligand is endogenous in the given species Hs Agonist Full agonist 4.8 pEC50 - 7,9
pEC50 4.8 (EC50 1.5x10-5 M) [7,9]
MRGPRD Mm Agonist Agonist 4.4 pEC50 - 7
pEC50 4.4 (EC50 4.4x10-5 M) [7]
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Glycine Receptor (All subtypes) Hs Agonist Partial agonist 4.3 pEC50 - 6
pEC50 4.3 [6]
Additional information and targets (data relate to human unless otherwise stated)
Description Data Reference
Targets where the ligand is described in the comment field
Target Comment