bag-2   Click here for help

GtoPdb Ligand ID: 6189

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 65.98
Molecular weight 374.2
XLogP 5.82
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES OC(=O)c1ccccc1c1ccc(cc1)CCc1ncc([nH]1)CC1CCCC1
Isomeric SMILES OC(=O)c1ccccc1c1ccc(cc1)CCc1ncc([nH]1)CC1CCCC1
InChI InChI=1S/C24H26N2O2/c27-24(28)22-8-4-3-7-21(22)19-12-9-17(10-13-19)11-14-23-25-16-20(26-23)15-18-5-1-2-6-18/h3-4,7-10,12-13,16,18H,1-2,5-6,11,14-15H2,(H,25,26)(H,27,28)
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
BB3 receptor Mm Agonist Full agonist 8.2 pIC50 - 1
pIC50 8.2 (IC50 6.6x10-9 M) [1]
BB3 receptor Rn Agonist Full agonist 8.0 pIC50 - 1
pIC50 8.0 (IC50 1.03x10-8 M) [1]
BB3 receptor Hs Agonist Agonist 7.0 pIC50 - 1
pIC50 7.0 (IC50 9.6x10-8 M) [1]