AZ8838   Click here for help

GtoPdb Ligand ID: 9585

PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: AZ8838 is a PAR2 antagonist that binds to PAR2 in a fully occluded pocket near the extracellular surface and competes with the tethered ligand. It was optimised from the weak antagonist, AZ7188 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 48.91
Molecular weight 234.12
XLogP 2.37
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCc1cc(F)ccc1C(c1ncc[nH]1)O
Isomeric SMILES CCCc1cc(F)ccc1[C@@H](c1ncc[nH]1)O
InChI InChI=1S/C13H15FN2O/c1-2-3-9-8-10(14)4-5-11(9)12(17)13-15-6-7-16-13/h4-8,12,17H,2-3H2,1H3,(H,15,16)/t12-/m0/s1
InChI Key IDFPQEHZYBXIFO-LBPRGKRZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(S)-(4-fluoro-2-propylphenyl)(1H-imidazol-2-yl)methanol
Database Links Click here for help
Specialist databases
GPCRdb Ligand AZ8838
Other databases
GtoPdb PubChem SID 340590216
PubChem CID 126961334
RCSB PDB Ligand 8TZ
Search Google for chemical match using the InChIKey IDFPQEHZYBXIFO-LBPRGKRZSA-N
Search Google for chemicals with the same backbone IDFPQEHZYBXIFO
SynPHARM 84449 (in complex with PAR2)
84447 (in complex with PAR2)
84448 (in complex with PAR2)
UniChem Compound Search for chemical match using the InChIKey IDFPQEHZYBXIFO-LBPRGKRZSA-N
UniChem Connectivity Search for chemical match using the InChIKey IDFPQEHZYBXIFO-LBPRGKRZSA-N