betaxolol
| SMILES | OC(COc1ccc(cc1)CCOCC1CC1)CNC(C)C |
| InChIKey | NWIUTZDMDHAVTP-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 4 |
| Hydrogen bond donors | 2 |
| Rotatable bonds | 11 |
| Molecular weight (Da) | 307.2 |
Drug properties
| Molecular type | Small molecule |
| Physiological/Surrogate | Surrogate |
| Approved drug | Yes |
Database connections
| Ligand site mutations | β1 |
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 8.2 | 8.66 | 9.12 | Guide to Pharmacology |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 7.2 | 7.7 | 8.2 | Guide to Pharmacology |
| β1 | ADRB1 | Rat | Adrenoceptors | A | pKd | 6.9 | 8.12 | 8.53 | ChEMBL |
| β1 | B0FL73 | Guinea pig | Adrenoceptors | A | pKd | 5.4 | 7.58 | 8.76 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKd | 8.8 | 8.8 | 8.8 | ChEMBL |
| 5-HT2C | K7GSR7 | Pig | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| β1 | ADRB1 | Rat | Adrenoceptors | A | pKi | 7.91 | 7.91 | 7.91 | PDSP Ki database |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKd | 8.06 | 8.06 | 8.06 | Drug Central |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKd | 8.14 | 8.14 | 8.14 | Drug Central |
| β2 | ADRB2 | Guinea pig | Adrenoceptors | A | pKd | 8.16 | 8.16 | 8.16 | Drug Central |
| β1 | ADRB1 | Rat | Adrenoceptors | A | pKd | 8.07 | 8.07 | 8.07 | Drug Central |
| β1 | B0FL73 | Guinea pig | Adrenoceptors | A | pKd | 8.06 | 8.06 | 8.06 | Drug Central |
| β2 | ADRB2 | Rat | Adrenoceptors | A | pKi | 5.69 | 5.69 | 5.69 | PDSP Ki database |
| β2 | ADRB2 | Guinea pig | Adrenoceptors | A | pKd | 6.98 | 6.98 | 6.98 | ChEMBL |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| β2 | ADRB2 | Bovine | Adrenoceptors | A | pIC50 | 6.18 | 6.18 | 6.18 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pIC50 | 7.43 | 7.43 | 7.43 | ChEMBL |
| β2 | ADRB2 | Bovine | Adrenoceptors | A | pIC50 | 8.21 | 8.21 | 8.21 | Drug Central |