metoprolol
| SMILES | COCCc1ccc(cc1)OCC(CNC(C)C)O |
| InChIKey | IUBSYMUCCVWXPE-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 4 |
| Hydrogen bond donors | 2 |
| Rotatable bonds | 9 |
| Molecular weight (Da) | 267.2 |
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 | 7.0 | 7.45 | 7.9 | Guide to Pharmacology |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 6.3 | 6.6 | 6.9 | Guide to Pharmacology |
| β1 | ADRB1 | Mouse | Adrenoceptors | A | pKi | 7.31 | 7.31 | 7.31 | ChEMBL |
| β1 | ADRB1 | Rat | Adrenoceptors | A | pKi | 5.3 | 5.82 | 6.4 | ChEMBL |
| β1 | ADRB1 | Rat | Adrenoceptors | A | pKd | 7.64 | 7.64 | 7.64 | ChEMBL |
| β1 | B0FL73 | Guinea pig | Adrenoceptors | A | pKd | 6.14 | 7.41 | 7.83 | ChEMBL |
| β2 | ADRB2 | Guinea pig | Adrenoceptors | A | pKd | 6.79 | 6.79 | 6.79 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 6.99 | 7.12 | 7.26 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKd | 7.8 | 7.8 | 7.8 | ChEMBL |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 5.75 | 6.21 | 6.66 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKd | 4.81 | 5.85 | 6.89 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 7.33 | 7.33 | 7.33 | PDSP Ki database |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 5.53 | 5.53 | 5.53 | PDSP Ki database |
| β3 | ADRB3 | Human | Adrenoceptors | 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 |
| β2 | ADRB2 | Rat | Adrenoceptors | A | pKi | 5.77 | 5.77 | 5.77 | PDSP Ki database |
| β1 | ADRB1 | Rat | Adrenoceptors | A | pKi | 7.2 | 7.2 | 7.2 | PDSP Ki database |
| 5-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 8.2 | 8.2 | 8.2 | Drug Central |
| 5-HT1A | 5HT1A | Rat | 5-Hydroxytryptamine | A | pKi | 8.3 | 8.3 | 8.3 | Drug Central |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 8.12 | 8.12 | 8.12 | Drug Central |
| β2 | ADRB2 | Guinea pig | Adrenoceptors | A | pKd | 8.17 | 8.17 | 8.17 | Drug Central |
| β1 | B0FL73 | Guinea pig | Adrenoceptors | A | pKd | 8.11 | 8.11 | 8.11 | Drug Central |
| β1 | ADRB1 | Mouse | Adrenoceptors | A | pKi | 8.14 | 8.14 | 8.14 | Drug Central |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| β1 | B0FL73 | Guinea pig | Adrenoceptors | A | pIC50 | 6.5 | 6.61 | 6.72 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pIC50 | 6.75 | 6.75 | 6.75 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pIC50 | 5.59 | 5.59 | 5.59 | ChEMBL |
| NPS | NPSR1 | Human | Neuropeptide S | A | Potency | 7.3 | 7.3 | 7.3 | ChEMBL |
| Y1 | NPY1R | Human | Neuropeptide Y | A | pEC50 | 4.46 | 4.74 | 5.02 | ChEMBL |
| Y2 | NPY2R | Human | Neuropeptide Y | A | pEC50 | 4.79 | 4.79 | 4.79 | ChEMBL |