Ligand Data
Ligand
| 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 | |||