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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
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GPCR

Name	C-X-C chemokine receptor type 4
Species	Macaca mulatta (Rhesus macaque)
Gene	CXCR4
Synonym	CXC-R4 CXCR-4 Fusin LESTR Leukocyte-derived seven transmembrane domain receptor SDF-1 receptor Stromal cell-derived factor 1 receptor [ Show all ]
Disease	N/A for non-human GPCRs
Length	352
Amino acid sequence	MEGISIYTSDNYTEEMGSGDYDSIKEPCFREENAHFNRIFLPTIYSIIFLTGIVGNGLVILVMGYQKKLRSMTDKYRLHLSVADLLFVITLPFWAVDAVANWYFGNFLCKAVHVIYTVNLYSSVLILAFISLDRYLAIVHATNSQKPRKLLAEKVVYVGVWIPALLLTIPDFIFASVSEADDRYICDRFYPNDLWVVVFQFQHIMVGLILPGIDILSCYCIIISKLSHSKGHQKRKALKTTVILILAFFACWLPYYIGISIDSFILLEIIKQGCEFENTVHKWISITEALAFFHCCLNPILYAFLGAKFKTSAQHALTSVSRGSSLKILSKGKRGGHSSVSTESESSSFHSS
UniProt	P79394
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL1250366
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	GSK812397
Molecular formula	C24H32N6O
IUPAC name	[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]methanol
Molecular weight	420.561
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	2.3
Synonyms	[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]methanol 966F77521M CHEMBL1242210 QUDMHFVRKBVGBY-FQEVSTJZSA-N D03QJA ZINC34642268 Imidazo(1,2-a)pyridine-3-methanol, 5-(4-methyl-1-piperazinyl)-2-((methyl((8S)-5,6,7,8-tetrahydro-8-quinolinyl)amino)methyl)- BDBM50326057 CXCR4 receptor antagonists (HIV-1 infection) SCHEMBL3737986 (5-(4-Methyl-1-piperazinyl)-2-((methyl((8S)-5,6,7,8-tetrahydro-8-quinolinyl)amino)methyl)imidazo(1,2-a)pyridin-3-yl)methanol GSK-812397 [5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7,8-tetrahydro-8-quinolinyl]amino}methyl)imidazo[1,2-a]pyridin-3-yl]methanol 878197-98-9 KB-272652 CXCR4 receptor antagonists (HIV-1 infection), GlaxoSmithKline UNII-966F77521M ([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7,8-tetrahydro-8-quinolinyl]amino}methyl)imidazo[1,2-a]pyridin-3-yl]methanol) [ Show all ]
Inchi Key	QUDMHFVRKBVGBY-FQEVSTJZSA-N
Inchi ID	InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
PubChem CID	11718722
ChEMBL	CHEMBL1242210
IUPHAR	N/A
BindingDB	50326057
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	7.8 nM	PMID19949058	BindingDB,ChEMBL

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