L-783483   Click here for help

GtoPdb Ligand ID: 2688

Synonyms: F3MethylAA
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 11
Topological polar surface area 97.86
Molecular weight 487.08
XLogP 7.05
No. Lipinski's rules broken 2
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Canonical SMILES CCCc1c(OCCCSc2ccc(cc2Cl)CC(=O)O)ccc2c1onc2C(F)(F)F
Isomeric SMILES CCCc1c(OCCCSc2ccc(cc2Cl)CC(=O)O)ccc2c1onc2C(F)(F)F
InChI InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
Selectivity at nuclear hormone receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Peroxisome proliferator-activated receptor-β/δ Hs Agonist Full agonist 9.0 pKd - 1
pKd 9.0 [1]
Liver X receptor-β Hs Agonist Agonist 8.2 pKd - 2
pKd 8.2 [2]
Liver X receptor-α Hs Agonist Agonist 7.9 pKd - 2
pKd 7.9 [2]
Peroxisome proliferator-activated receptor-γ Hs Agonist Full agonist 7.8 pKi - 1
pKi 7.8 [1]