nicotinic acid   Click here for help

GtoPdb Ligand ID: 1588

Synonyms: niacin | nicotinate | vitamin B3 | vitamin PP
PDB Ligand
Comment: Nicotinic acid (niacin) is a form of vitamin B3 and it is the precursor for NAD and NADP.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 50.19
Molecular weight 123.03
XLogP 0.39
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)c1cccnc1
Isomeric SMILES OC(=O)c1cccnc1
InChI InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
InChI Key PVNIIMVLHYAWGP-UHFFFAOYSA-N
Transporters Moving this Compound Across a Lipid Membrane
Transporter EC number Reaction Reference
SMCT2
SMCT1
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
HCA2 receptor Hs Agonist Full agonist 6.0 – 7.2 pEC50 - 1-3
pEC50 6.0 – 7.2 (EC50 1x10-6 – 6.31x10-8 M) [1-3]
HCA3 receptor Hs Agonist Full agonist 4.0 – 6.5 pEC50 - 3
pEC50 4.0 – 6.5 [3]
HCA1 receptor Hs Agonist Agonist - - - 3
[3]
Ligand mentioned in the following text fields