APNEA
| SMILES | OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCCc1ccc(cc1)N |
| InChIKey | XTPOZVLRZZIEBW-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 10 |
| Hydrogen bond donors | 5 |
| Rotatable bonds | 6 |
| Molecular weight (Da) | 386.2 |
Drug properties
| Molecular type | Small molecule |
| Endogenous/Surrogate | Surrogate |
| Approved drug | No |
Database connections
| Ligand site mutations | A1 |
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 6.5 | 6.5 | 6.5 | Guide to Pharmacology |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 5.77 | 6.99 | 8.21 | PDSP Ki database |
| β3 | ADRB3 | Human | Adrenoceptors | A | pKi | 5.09 | 6.67 | 8.26 | PDSP Ki database |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 5.59 | 7.11 | 8.11 | PDSP Ki database |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKd | 8.07 | 8.07 | 8.07 | Drug Central |
| D2 | DRD2 | Human | Dopamine | A | pKi | 8.31 | 8.31 | 8.31 | Drug Central |
| D3 | DRD3 | Human | Dopamine | A | pKi | 8.24 | 8.24 | 8.24 | Drug Central |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKd | 8.16 | 8.16 | 8.16 | Drug Central |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 8.19 | 8.19 | 8.19 | Drug Central |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 8.59 | 8.59 | 8.59 | Guide to Pharmacology |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| β1 | ADRB1 | Human | Adrenoceptors | A | pEC50 | 6.96 | 7.29 | 7.4 | ChEMBL |
| β3 | ADRB3 | Human | Adrenoceptors | A | pEC50 | 7.6 | 7.6 | 7.6 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pEC50 | 8.58 | 9.2 | 9.5 | ChEMBL |
| β2 | ADRB2 | Guinea pig | Adrenoceptors | A | pEC50 | 8.0 | 8.03 | 8.06 | Drug Central |
| β3 | ADRB3 | Human | Adrenoceptors | A | pEC50 | 8.12 | 8.12 | 8.12 | Drug Central |
| β2 | ADRB2 | Guinea pig | Adrenoceptors | A | pEC50 | 9.5 | 9.8 | 9.9 | ChEMBL |