plerixafor


SMILES C1CNCCN(CCCNCCNC1)Cc1ccc(cc1)CN1CCNCCCNCCNCCC1
InChIKey YIQPUIGJQJDJOS-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 8
Hydrogen bond donors 6
Rotatable bonds 4
Molecular weight (Da) 502.4

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Database connections

Structure pdb 8U4P 8ZPN
Ligand site mutations CXCR4

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
CXCR4 CXCR4 Human Chemokine A pKi 6.85 6.85 6.85 Guide to Pharmacology
CXCR4 CXCR4 Human Chemokine A pKi 4.2 5.73 6.85 ChEMBL
α2C ADA2C Human Adrenoceptors A pKi 5.75 5.75 5.75 ChEMBL
H3 HRH3 Human Histamine A pKi 8.56 8.56 8.56 ChEMBL
M2 ACM2 Human Acetylcholine (muscarinic) A pKi 5.99 5.99 5.99 ChEMBL
M1 ACM1 Human Acetylcholine (muscarinic) A pKi 6.09 6.09 6.09 ChEMBL
CXCR4 CXCR4 Human Chemokine A pKi 8.22 8.22 8.22 Drug Central
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
ACKR3 ACKR3 Human Chemokine A pEC50 6.85 6.85 6.85 Guide to Pharmacology
CXCR4 CXCR4 Human Chemokine A pIC50 6.19 6.19 6.19 Guide to Pharmacology
CXCR4 CXCR4 Rat Chemokine A pIC50 6.97 6.98 7.0 ChEMBL
CXCR4 CXCR4 Human Chemokine A pIC50 4.82 7.03 9.09 ChEMBL
ACKR3 ACKR3 Human Chemokine A pEC50 8.16 8.16 8.16 Drug Central
CCR2 CCR2 Human Chemokine A pIC50 7.98 7.98 7.98 Drug Central
CCR4 CCR4 Human Chemokine A pIC50 8.21 8.21 8.21 Drug Central
CXCR4 CXCR4 Rat Chemokine A pIC50 8.16 8.16 8.16 Drug Central
CCR2 CCR2 Human Chemokine A pIC50 10.05 10.23 10.4 ChEMBL