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+
1. Germain P, Iyer J, Zechel C, Gronemeyer H. (2002)
Co-regulator recruitment and the mechanism of retinoic acid receptor synergy.
Nature, 415 (6868): 187-92. [PMID:11805839]
2. Griffett K, Bedia-Diaz G, Hegazy L, de Vera IMS, Wanninayake US, Billon C, Koelblen T, Wilhelm ML, Burris TP. (2020)
The Orphan Nuclear Receptor TLX Is a Receptor for Synthetic and Natural Retinoids.
Cell Chem Biol, 27 (10): 1272-1284.e4. [PMID:32763139]