HET0016   Click here for help

GtoPdb Ligand ID: 11373

Synonyms: HET-0016
PDB Ligand
Compound class: Synthetic organic
Comment: HET0016 is a tool comound that is used to investigate CYP4 family enzymes. It is known to inhibit CYP4A11 [1] and CYP4F [2] enzymes.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 44.62
Molecular weight 206.14
XLogP 3.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCCc1ccc(c(c1)C)N=CNO
Isomeric SMILES CCCCc1ccc(c(c1)C)N=CNO
InChI InChI=1S/C12H18N2O/c1-3-4-5-11-6-7-12(10(2)8-11)13-9-14-15/h6-9,15H,3-5H2,1-2H3,(H,13,14)
InChI Key LYNOGBKNFIHKLE-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N'-(4-butyl-2-methylphenyl)-N-hydroxymethanimidamide
Synonyms Click here for help
HET-0016
Database Links Click here for help
BindingDB Ligand 50106737
ChEMBL Ligand CHEMBL267865
GtoPdb PubChem SID 440816742
PubChem CID 2727594
RCSB PDB Ligand V16
Search Google for chemical match using the InChIKey LYNOGBKNFIHKLE-UHFFFAOYSA-N
Search Google for chemicals with the same backbone LYNOGBKNFIHKLE
UniChem Compound Search for chemical match using the InChIKey LYNOGBKNFIHKLE-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey LYNOGBKNFIHKLE-UHFFFAOYSA-N