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
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
P2Y12 P2Y12 Human P2Y A pKi 8.274999999999999 8.27 8.27 Guide to Pharmacology
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
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 Human P2Y A pKB 8.59 8.59 8.59 Guide to Pharmacology
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