Ligand Data
Ligand
| Name | EMPA |
| SMILES | COc1ccc(cn1)N(S(=O)(=O)c1ccccc1C)CC(=O)N(Cc1cccnc1)CC |
| InChIKey | KJPHTXTWFHVJIG-UHFFFAOYSA-N |
| Type | small-molecule |
| External Links | |
| Structure pdb | 6TOD 6TPG 5WQC 5WS3 |
Structure
Properties
| Hydrogen bond acceptors | 6 |
| Hydrogen bond donors | 0 |
| Rotatable bonds | 9 |
| Molecular weight | 454.2 |
Bioactivity
| Receptor | Affinity (nM) | Potency (nM) | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Min | Avg | Max | Min | Avg | Max |
| OX1 | OX1R | Human | Orexin | A (Rhodopsin) | 900 | 1817 | 4467 | |||
| OX2 | OX2R | Human | Orexin | A (Rhodopsin) | 1.1 | 167.7 | 1000.0 | |||