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GLASS

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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	CHEMBL1682864
Molecular formula	C22H32N4
IUPAC name	N'-[(3-propan-2-ylpyridin-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
Molecular weight	352.526
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	2.9
Synonyms	rac-N1-(3-isopropylpyridin-2-ylmethyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine BDBM50337571 N'-[(3-isopropyl-2-pyridyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine SCHEMBL12935166 N-{[3-(Propan-2-yl)pyridin-2-yl]methyl}-N-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
Inchi Key	BJSHYURXVFLUKD-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H32N4/c1-17(2)19-10-7-13-24-20(19)16-26(15-4-3-12-23)21-11-5-8-18-9-6-14-25-22(18)21/h6-7,9-10,13-14,17,21H,3-5,8,11-12,15-16,23H2,1-2H3
PubChem CID	53319746
ChEMBL	CHEMBL1682864
IUPHAR	N/A
BindingDB	50337571
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	63.0 nM	PMID21295470	BindingDB,ChEMBL

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