Ligand Data

Ligand

id 1411
Name DU172
SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)S(=O)(=O)F)c2c(c1=O)nc([nH]2)C1CCCCC1
InChIKey KAJVJPLKXGLLDA-UHFFFAOYSA-N
Type small-molecule
External Links
Structure pdb 5UEN

Structure

Properties

Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 9
Molecular weight 519.2

Bioactivity

Receptor Affinity (nM) Potency (nM)
GTP Uniprot Species Family Class Min Avg Max Min Avg Max
A2A AA2AR Rat Adenosine A (Rhodopsin) 0.3 0.3 0.4
A1 AA1R Human Adenosine A (Rhodopsin) 0.3 5.2 24.9