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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	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	BDBM50326057 Imidazo(1,2-a)pyridine-3-methanol, 5-(4-methyl-1-piperazinyl)-2-((methyl((8S)-5,6,7,8-tetrahydro-8-quinolinyl)amino)methyl)- 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) [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 [ 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	0.34 nM	PMID19949058	BindingDB,ChEMBL
IC50	0.87 nM	PMID19949058	BindingDB,ChEMBL
IC50	1.07 nM	PMID19949058	BindingDB,ChEMBL
IC50	2.41 nM	PMID19949058	BindingDB,ChEMBL
IC50	3.36 nM	PMID19949058	BindingDB,ChEMBL
IC50	6.6 nM	PMID19949058	BindingDB,ChEMBL
IC50	26.64 nM	PMID19949058	BindingDB,ChEMBL
Inhibition	108.8 %	PMID19949058	ChEMBL
Inhibition	109.9 %	PMID19949058	ChEMBL

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