ticagrelor
SMILES | CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(c(c2)F)F)c2c(n1)n(nn2)[C@@H]1C[C@@H]([C@H]([C@H]1O)O)OCCO |
InChIKey | OEKWJQXRCDYSHL-FNOIDJSQSA-N |
Chemical properties
Hydrogen bond acceptors | 11 |
Hydrogen bond donors | 4 |
Rotatable bonds | 10 |
Molecular weight (Da) | 522.2 |
Drug properties
Molecular type | Small molecule |
Endogenous/Surrogate | Surrogate |
Approved drug | Yes |
Database connections
Ligand site mutations | P2Y12 |
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
CCR4 | CCR4 | Human | Chemokine | A | pKi | 8.0 | 8.0 | 8.0 | ChEMBL |
CCR4 | CCR4 | Human | Chemokine | A | pKd | 6.2 | 6.2 | 6.2 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
CCR4 | CCR4 | Human | Chemokine | A | pIC50 | 7.83 | 7.83 | 7.83 | Guide to Pharmacology |
CCR5 | CCR5 | Human | Chemokine | A | pIC50 | 5.2 | 5.2 | 5.2 | Guide to Pharmacology |
CCR4 | CCR4 | Human | Chemokine | A | pIC50 | 7.4 | 7.62 | 7.83 | ChEMBL |
CCR5 | CCR5 | Human | Chemokine | A | pIC50 | 5.2 | 5.2 | 5.2 | ChEMBL |