LG100754   Click here for help

GtoPdb Ligand ID: 2814

Synonyms: LG 100754 | LG754
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 46.53
Molecular weight 396.27
XLogP 7.86
No. Lipinski's rules broken 1
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Canonical SMILES CCCOc1cc2c(cc1C(=CC=CC(=CC(=O)O)C)C)C(C)(C)CCC2(C)C
Isomeric SMILES CCCOc1cc2c(cc1/C(=C\C=C\C(=C\C(=O)O)\C)/C)C(C)(C)CCC2(C)C
InChI InChI=1S/C26H36O3/c1-8-14-29-23-17-22-21(25(4,5)12-13-26(22,6)7)16-20(23)19(3)11-9-10-18(2)15-24(27)28/h9-11,15-17H,8,12-14H2,1-7H3,(H,27,28)/b10-9+,18-15+,19-11-
Selectivity at nuclear hormone receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Retinoid X receptor-γ N/A Antagonist Antagonist 7.9 pKi - 3
pKi 7.9 (Ki 1.22x10-8 M) [3]
Retinoid X receptor-α Hs Antagonist Antagonist 8.5 pIC50 - 1
pIC50 8.5 [1]
Retinoid X receptor-β Hs Antagonist Antagonist 8.0 pIC50 - 1-3
pIC50 8.0 [1-3]
Peroxisome proliferator-activated receptor-γ Hs Agonist Full agonist - - - 1-2