atenolol
| SMILES | OC(COc1ccc(cc1)CC(=O)N)CNC(C)C |
| InChIKey | METKIMKYRPQLGS-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 4 |
| Hydrogen bond donors | 3 |
| Rotatable bonds | 8 |
| Molecular weight (Da) | 266.2 |
Drug properties
| Molecular type | Small molecule |
| Endogenous/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 | 6.7 | 7.15 | 7.6 | Guide to Pharmacology |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 5.6 | 5.8 | 6.0 | Guide to Pharmacology |
| β2 | ADRB2 | Guinea pig | Adrenoceptors | A | pKd | 5.9 | 5.92 | 5.93 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 5.82 | 6.38 | 6.82 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 5.0 | 5.01 | 5.02 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKd | 5.92 | 6.25 | 6.58 | ChEMBL |
| 5-HT2C | K7GSR7 | Pig | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| 5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 6.41 | 6.41 | 6.41 | PDSP Ki database |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 5.09 | 5.09 | 5.09 | PDSP Ki database |
| β3 | ADRB3 | Human | Adrenoceptors | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| β1 | ADRB1 | Rat | Adrenoceptors | A | pKi | 7.01 | 7.01 | 7.01 | PDSP Ki database |
| 5-HT1B | 5HT1B | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| β2 | ADRB2 | Rat | Adrenoceptors | A | pKi | 5.55 | 5.55 | 5.55 | PDSP Ki database |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 8.14 | 8.14 | 8.14 | Drug Central |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKd | 8.24 | 8.24 | 8.24 | Drug Central |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 8.3 | 8.3 | 8.3 | Drug Central |
| β2 | ADRB2 | Guinea pig | Adrenoceptors | A | pKd | 8.23 | 8.23 | 8.23 | Drug Central |
| β1 | B0FL73 | Guinea pig | Adrenoceptors | A | pKd | 8.12 | 8.12 | 8.12 | Drug Central |
| β1 | B0FL73 | Guinea pig | Adrenoceptors | A | pKd | 6.8 | 7.35 | 7.62 | ChEMBL |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| β1 | ADRB1 | Human | Adrenoceptors | A | pIC50 | 5.76 | 6.54 | 8.75 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pIC50 | 4.83 | 4.83 | 4.83 | ChEMBL |
| A3 | AA3R | Human | Adenosine | A | pIC50 | 8.06 | 8.06 | 8.06 | Drug Central |