BMS493   Click here for help

GtoPdb Ligand ID: 2641

Synonyms: BMS 493 | BMS-493
PDB Ligand
Compound class: Synthetic organic
Comment: Pan-RAR inverse agonist.
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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 3
Topological polar surface area 37.3
Molecular weight 404.18
XLogP 9.05
No. Lipinski's rules broken 1
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Canonical SMILES OC(=O)c1ccc(cc1)C=Cc1ccc2c(c1)C(=CCC2(C)C)C#Cc1ccccc1
Isomeric SMILES OC(=O)c1ccc(cc1)/C=C/c1ccc2c(c1)C(=CCC2(C)C)C#Cc1ccccc1
InChI InChI=1S/C29H24O2/c1-29(2)19-18-24(14-10-21-6-4-3-5-7-21)26-20-23(13-17-27(26)29)9-8-22-11-15-25(16-12-22)28(30)31/h3-9,11-13,15-18,20H,19H2,1-2H3,(H,30,31)/b9-8+
Selectivity at nuclear hormone receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Retinoic acid receptor-β Hs Antagonist Inverse agonist 8.5 pIC50 - 1
pIC50 8.5 [1]
Retinoic acid receptor-α Hs Antagonist Inverse agonist 8.4 pIC50 - 1
pIC50 8.4 [1]
TLX Hs Agonist Agonist 7.3 pIC50 - 2
pIC50 7.3 (IC50 5.4x10-8 M) [2]
Description: Full-length TLX luciferase reporter system in HEK293 cells.
Retinoic acid receptor-γ Hs Antagonist Antagonist 7.0 pIC50 - 1
pIC50 7.0 [1]
Ligand mentioned in the following text fields