Ligand Data
Ligand
| Name | CHEMBL3235280 |
| SMILES | CCN(CC)CCN1CCN(C(=O)CCc2cccc(CSc3nc(N)c(C#N)c(-c4ccc(NC(C)=O)cc4)n3)n2)CC1 |
| InChIKey | DMDJTLNTJHFQMG-UHFFFAOYSA-N |
| Type | small-molecule |
| External Links |
Structure
Properties
| Hydrogen bond acceptors | 10 |
| Hydrogen bond donors | 2 |
| Rotatable bonds | 13 |
| Molecular weight | 615.3 |
Bioactivity
| Receptor | Affinity (nM) | Potency (nM) | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Min | Avg | Max | Min | Avg | Max |
| A2A | AA2AR | Human | Adenosine | A (Rhodopsin) | 3.0 | 3.0 | 3.0 | |||
| A1 | AA1R | Human | Adenosine | A (Rhodopsin) | 1.0 | 1.0 | 1.0 | |||