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
CCR5 CCR5 Human Chemokine A pKd 9.1 9.1 9.1 Guide to Pharmacology
CCR5 CCR5 Rhesus macaque Chemokine A pKi 9.62 9.62 9.62 ChEMBL
CCR5 CCR5 Human Chemokine A pKd 7.6 7.6 7.6 ChEMBL
CCR5 CCR5 Human Chemokine A pKd 8.12 8.12 8.12 Drug Central
CCR5 CCR5 Rhesus macaque Chemokine A pKi 8.02 8.02 8.02 Drug Central
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
CCR5 CCR5 Human Chemokine A pIC50 8.1 8.1 8.1 Guide to Pharmacology
CCR5 CCR5 Mouse Chemokine A pIC50 8.28 8.28 8.28 ChEMBL
CCR5 CCR5 Human Chemokine A pIC50 7.59 8.83 9.7 ChEMBL
CCR5 CCR5 Human Chemokine A pEC50 7.75 7.75 7.75 ChEMBL
CCR5 CCR5 Mouse Chemokine A pIC50 8.08 8.08 8.08 Drug Central