Ligand Data

Ligand

id 3905
Name ZM-241385
SMILES Oc1ccc(cc1)CCNc1nc(N)n2c(n1)nc(n2)c1ccco1
InChIKey PWTBZOIUWZOPFT-UHFFFAOYSA-N
Type small-molecule
External Links
Structure pdb 4EIY 3EML 3PWH 3VG9 3VGA 5K2C 5K2D 5UVI 5JTB 5NM2 6MH8 6JZH 6PS7 5K2A 5K2B 5IU4 5NLX 5NM4 5VRA 6AQF 5OLG 7RM5 6S0L 6S0Q 6WQA 6LPJ 6LPK 6LPL
Ligand site mutations A2A A2B

Structure

Properties

Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 5
Molecular weight 337.1


Bioactivity

Receptor Affinity (nM) Potency (nM)
GTP Uniprot Species Family Class Min Avg Max Min Avg Max
A2A AA2AR Rat Adenosine A (Rhodopsin) 0.9 1.8 2.9
A1 AA1R Rat Adenosine A (Rhodopsin) 420 537 680
A2B AA2BR Human Adenosine A (Rhodopsin) 19.3 53.2 94.9
A3 AA3R Human Adenosine A (Rhodopsin) 300 746 863
A2A AA2AR Human Adenosine A (Rhodopsin) 0.1 7.5 80.8
A1 AA1R Human Adenosine A (Rhodopsin) 178 538 2042