maraviroc


SMILES O=C(C1CCC(CC1)(F)F)N[C@H](c1ccccc1)CCN1[C@@H]2CC[C@H]1CC(C2)n1c(C)nnc1C(C)C
InChIKey GSNHKUDZZFZSJB-HLMSNRGBSA-N

Chemical properties

Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 8
Molecular weight (Da) 513.3

Drug properties

Molecular type Small molecule
Endogenous/Surrogate Surrogate
Approved drug Yes

Database connections

Structure pdb 4MBS
Ligand site mutations CCR5

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
CCK1 CCKAR Rat Cholecystokinin A pKd 9.3 9.3 9.3 Guide to Pharmacology
CCK2 GASR Rat Cholecystokinin A pKi 8.78 8.78 8.78 PDSP Ki database
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
CCK2 GASR Human Cholecystokinin A pIC50 8.8 8.8 8.8 Guide to Pharmacology