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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	C-X-C chemokine receptor type 4
Species	Homo sapiens (Human)
Gene	CXCR4
Synonym	LESTR LESTR {ECO:0000303\|PubMed:8276799} Stromal cell-derived factor 1 receptor LCR1 LAP-3 Leukocyte-derived seven transmembrane domain receptor Lipopolysaccharide-associated protein 3 LPS-associated protein 3 NPY3R NPYRL NPYY3R SDF-1 receptor HUMSTSR HSY3RR CD184 chemokine (C-X-C motif) receptor 4 Cmkar4 CXC-R4 CXCR-4 CXCR4 FB22 fusin HM89 [ Show all ]
Disease	N/A
Length	352
Amino acid sequence	MEGISIYTSDNYTEEMGSGDYDSMKEPCFREENANFNKIFLPTIYSIIFLTGIVGNGLVILVMGYQKKLRSMTDKYRLHLSVADLLFVITLPFWAVDAVANWYFGNFLCKAVHVIYTVNLYSSVLILAFISLDRYLAIVHATNSQRPRKLLAEKVVYVGVWIPALLLTIPDFIFANVSEADDRYICDRFYPNDLWVVVFQFQHIMVGLILPGIVILSCYCIIISKLSHSKGHQKRKALKTTVILILAFFACWLPYYIGISIDSFILLEIIKQGCEFENTVHKWISITEALAFFHCCLNPILYAFLGAKFKTSAQHALTSVSRGSSLKILSKGKRGGHSSVSTESESSSFHSS
UniProt	P61073
Protein Data Bank	3oe9, 3oe8, 3oe6, 3odu
GPCR-HGmod model	P61073
3D structure model	This structure is from PDB ID 3oe9.
BioLiP	BL0187218, BL0187262,BL0187263, BL0187259,BL0187260,BL0187261, BL0187197,BL0187198
Therapeutic Target Database	N/A
ChEMBL	CHEMBL2107
IUPHAR	71
DrugBank	BE0000919

Ligand

Name	CHEMBL1682860
Molecular formula	C19H27N5
IUPAC name	N'-[(6-aminopyridin-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
Molecular weight	325.46
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	1.4
Synonyms	SCHEMBL12935604 N-[(6-Aminopyridin-2-yl)methyl]-N-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine rac-N1-(6-aminopyridin-2-ylmethyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine BDBM50337567 N'-[(6-amino-2-pyridyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
Inchi Key	CNYCEOXPILIJJN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H27N5/c20-11-1-2-13-24(14-16-8-4-10-18(21)23-16)17-9-3-6-15-7-5-12-22-19(15)17/h4-5,7-8,10,12,17H,1-3,6,9,11,13-14,20H2,(H2,21,23)
PubChem CID	53318414
ChEMBL	CHEMBL1682860
IUPHAR	N/A
BindingDB	50337567
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	49.0 nM	PMID21295470	BindingDB,ChEMBL

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