12S-[3H]HETE   Click here for help

GtoPdb Ligand ID: 5508

 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 14
Topological polar surface area 57.53
Molecular weight 320.24
XLogP 6.22
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)O
Isomeric SMILES CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)O
InChI InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1
InChI Key ZNHVWPKMFKADKW-LQWMCKPYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
GPR31 Mm Agonist Agonist 8.3 pKd - 1
pKd 8.3 (Kd 4.87x10-9 M) [1]