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
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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)
Transporters Moving this Compound Across a Lipid Membrane
Transporter EC number Reaction Reference
Selectivity at GPCRs
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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
Ligand mentioned in the following text fields