[3H]LTB4   Click here for help

GtoPdb Ligand ID: 3413

 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 4
Hydrogen bond donors 3
Rotatable bonds 14
Topological polar surface area 77.76
Molecular weight 336.23
XLogP 4.5
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O
Isomeric SMILES CCCCC/C=C\C[C@H](/C=C/C=C\C=C\[C@H](CCCC(=O)O)O)O
InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7-,9-6-,14-10+,15-11+/t18-,19-/m1/s1
InChI Key VNYSSYRCGWBHLG-GEWAPNICSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
BLT1 receptor Hs Agonist Full agonist 9.8 pKd - 3
pKd 9.8 (Kd 1.5x10-10 M) [3]
BLT1 receptor Mm Agonist Full agonist 9.2 pKd - 1
pKd 9.2 (Kd 6x10-10 M) [1]
BLT1 receptor Rn Agonist Full agonist 9.2 pKd - 2
pKd 9.2 (Kd 6.7x10-10 M) [2]
BLT2 receptor Hs None - 7.6 – 9.7 pKd -
pKd 7.6 – 9.7 (Kd 2.3x10-8 – 2x10-10 M)