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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	CHEMBL3911032
Molecular formula	C28H36N6
IUPAC name	N'-[[9-(3-aminopropyl)pyrido[3,4-b]indol-1-yl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
Molecular weight	456.638
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	2.5
Synonyms	BDBM221867 SCHEMBL15081990 US9314468, Table 8, Compound 5
Inchi Key	ANWJCECNNDZVCW-UHFFFAOYSA-N
Inchi ID	InChI=1S/C28H36N6/c29-14-3-4-18-33(26-12-5-8-21-9-6-16-32-27(21)26)20-24-28-23(13-17-31-24)22-10-1-2-11-25(22)34(28)19-7-15-30/h1-2,6,9-11,13,16-17,26H,3-5,7-8,12,14-15,18-20,29-30H2
PubChem CID	72535437
ChEMBL	CHEMBL3911032
IUPHAR	N/A
BindingDB	221867
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	7.3 nM	, None	BindingDB,ChEMBL

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