β-alanine   Click here for help

GtoPdb Ligand ID: 2365

PDB Ligand
Compound class: Metabolite or derivative
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Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

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View interactive charts of activity data across species

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2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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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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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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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
Key to terms and symbols Click column headers to sort
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
Selective agonists (potency order) at glycine receptor α3 subunit glycine > β-alanine > taurine
Selective agonists (potency order) at glycine receptor α1 subunit glycine > β-alanine > taurine
Selective agonists (potency order) at glycine receptor α2 subunit glycine > β-alanine > taurine
Targets where the ligand is described in the comment field
Target Comment
MRGPRD An endogenous peptide with a high degree of sequence similarity to angiotensin-(1-7) (AGT, P01019), alamandine (AGT), was shown to promote NO release in MRGPRD-transfected cells. The binding of alamandine to MRGPRD to was shown to be blocked by D-Pro7-angiotensin-(1-7), β-alanine and PD123319 [5]. Genetic ablation of MRGPRD+ neurons of adult mice decreased behavioural sensitivity to mechanical stimuli but not to thermal stimuli [3]. See reviews [4] and [8].