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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.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
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GPCR

Name	C-X-C chemokine receptor type 4
Species	Mus musculus (Mouse)
Gene	Cxcr4
Synonym	LCR1 LESTR LESTR {ECO:0000303\|PubMed:9295051} Leukocyte-derived seven transmembrane domain receptor NPY3R NPYY3R PB-CKR Pre-B-cell-derived chemokine receptor SDF-1 receptor HUMSTSR HSY3RR CD184 chemokine (C-X-C motif) receptor 4 Cmkar4 CXC-R4 CXCR-4 CXCR4 fusin Fusin {ECO:0000303\|PubMed:8955194} HM89 Stromal cell-derived factor 1 receptor [ Show all ]
Disease	N/A for non-human GPCRs
Length	359
Amino acid sequence	MEPISVSIYTSDNYSEEVGSGDYDSNKEPCFRDENVHFNRIFLPTIYFIIFLTGIVGNGLVILVMGYQKKLRSMTDKYRLHLSVADLLFVITLPFWAVDAMADWYFGKFLCKAVHIIYTVNLYSSVLILAFISLDRYLAIVHATNSQRPRKLLAEKAVYVGVWIPALLLTIPDFIFADVSQGDISQGDDRYICDRLYPDSLWMVVFQFQHIMVGLILPGIVILSCYCIIISKLSHSKGHQKRKALKTTVILILAFFACWLPYYVGISIDSFILLGVIKQGCDFESIVHKWISITEALAFFHCCLNPILYAFLGAKFKSSAQHALNSMSRGSSLKILSKGKRGGHSSVSTESESSSFHSS
UniProt	P70658
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	CHEMBL1250365
IUPHAR	71
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	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) [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	2.1 nM	PMID19949058	BindingDB,ChEMBL

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