L6H21   Click here for help

GtoPdb Ligand ID: 9027

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Bnding affinity of L6H21 to MD-2 protein was analysed and effects on MAPK and NF-κB signalling were determined. Anti-inflammatory effects were evaluated in septic C57BL/6 mice. Results imply L6H21 has potential for treatment of sepsis and MD-2 (LY96) is an important therapeutic target for inflammatory disorders [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 44.76
Molecular weight 298.12
XLogP 3.33
No. Lipinski's rules broken 0
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Canonical SMILES COc1ccc(cc1)C(=O)C=Cc1cccc(c1OC)OC
Isomeric SMILES COc1ccc(cc1)C(=O)/C=C/c1cccc(c1OC)OC
InChI InChI=1S/C18H18O4/c1-20-15-10-7-13(8-11-15)16(19)12-9-14-5-4-6-17(21-2)18(14)22-3/h4-12H,1-3H3/b12-9+
Bioactivity Comments
SPR experiments showed that L6H21 binds MD-2 protein (LY96) with a Kd of 33.3 μM [1].
Selectivity at other protein targets
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
lymphocyte antigen 96 Primary target of this compound Hs Inhibitor Inhibition 4.5 pKd - 1
pKd 4.5 (Kd 3.3x10-5 M) [1]