bithionol   Click here for help

GtoPdb Ligand ID: 2338

Synonyms: Inh 2 [PMID: 32284327]
PDB Ligand
Compound class: Synthetic organic
Comment: Bithionol is an antibacterial, anthelmintic, and algaecide. Reported to inhibit N-Acyl-phosphatidylethanolamine phospholipase D (NAPE-PLD) activity [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 0
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 65.76
Molecular weight 353.88
XLogP 5.89
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Clc1cc(Sc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O
Isomeric SMILES Clc1cc(Sc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O
InChI InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
InChI Key JFIOVJDNOJYLKP-UHFFFAOYSA-N
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
KNa1.1 Rn Activator Agonist 5.0 – 6.0 pEC50 - 2
pEC50 5.0 – 6.0 [2]
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
N-Acylphosphatidylethanolamine-phospholipase D Hs Inhibitor Inhibition 5.0 pIC50 - 1
pIC50 5.0 (IC50 1.07x10-5 M) [1]