Ligand Data
Ligand
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 |