LK 204-545
| SMILES | N#Cc1cc(OCCOCC2CC2)ccc1OCC(CNCCNC(=O)Nc1ccc(cc1)O)O |
| InChIKey | VAWYRUMIUGPAEX-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 8 |
| Hydrogen bond donors | 5 |
| Rotatable bonds | 15 |
| Molecular weight (Da) | 484.2 |
Drug properties
| Molecular type | Small molecule |
| Physiological/Surrogate | Surrogate |
| Approved drug | No |
Database connections
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 8.2 | 8.35 | 8.5 | Guide to Pharmacology |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 5.2 | 5.2 | 5.2 | Guide to Pharmacology |
| β1 | ADRB1 | Rat | Adrenoceptors | A | pKi | 4.1 | 6.7 | 8.1 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pKd | 8.04 | 8.4 | 8.77 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pKd | 5.29 | 5.42 | 5.54 | ChEMBL |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| β3 | ADRB3 | Human | Adrenoceptors | A | pEC50 | 5.0 | 5.0 | 5.0 | ChEMBL |
| β1 | ADRB1 | Human | Adrenoceptors | A | pEC50 | 8.64 | 8.64 | 8.64 | ChEMBL |
| β2 | ADRB2 | Human | Adrenoceptors | A | pEC50 | 5.0 | 5.0 | 5.0 | ChEMBL |