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 |
Physiological/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 |
P2Y12 | P2Y12 | Human | P2Y | A | pKi | 8.274999999999999 | 8.27 | 8.27 | Guide to Pharmacology |
P2Y12 | P2Y12 | Human | P2Y | A | pKi | 7.85 | 8.27 | 8.7 | ChEMBL |
P2Y12 | P2Y12 | Human | P2Y | A | pKi | 8.11 | 8.11 | 8.11 | Drug Central |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
P2Y12 | P2Y12 | Human | P2Y | A | pKB | 8.59 | 8.59 | 8.59 | Guide to Pharmacology |
P2Y13 | P2Y13 | Human | P2Y | A | pIC50 | 5.85 | 5.85 | 5.85 | ChEMBL |
P2Y12 | P2Y12 | Human | P2Y | A | pIC50 | 5.29 | 6.97 | 8.3 | ChEMBL |
P2Y12 | P2Y12 | Rat | P2Y | A | pIC50 | 8.27 | 8.27 | 8.27 | Drug Central |
P2Y12 | P2Y12 | Rat | P2Y | A | pIC50 | 5.38 | 5.38 | 5.38 | ChEMBL |