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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	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	AMD 3465
Molecular formula	C24H38N6
IUPAC name	N-(pyridin-2-ylmethyl)-1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methanamine
Molecular weight	410.61
Hydrogen bond acceptor	6
Hydrogen bond donor	4
XlogP	0.8
Synonyms	2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)- AMD-3465 (Hexahydrobromide) FT-0689764 SCHEMBL13527941 AC1Q4X3R AMD3465 hexahydrobromide MolPort-044-561-123 185991-07-5 AMD 3465 (Hexahydrobromide) CHEMBL477121 N-[1,4,8,11-Tetraazacyclotetradecanyl-1,4-phenylenebis(methylene)]-2-(amino-methyl)pyridine AMD3465 HY-15971A UNII-IMD9Z48ZTT AKOS030526677 BDBM50270276 N-(2-pyridylmethyl)-1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methanamine 185991-24-6 AMD-3465 CS-2786 Pyridin-2-ylmethyl-[4-(1,4,8,11tetraaza-cyclotetradec-1-ylmethyl)-benzyl]-amine AC1LA8MA AMD3465 (Hexahydrobromide) IMD9Z48ZTT ZINC19361903 1-(pyridin-2-yl)-n-[4-(1,4,8,11-tetraazacyclotetradecan-1-ylmethyl)benzyl]methanamine N-(pyridin-2-ylmethyl)-1-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methanamine [ Show all ]
Inchi Key	CWJJHESJXJQCJA-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H38N6/c1-2-13-29-24(5-1)20-28-19-22-6-8-23(9-7-22)21-30-17-4-12-26-15-14-25-10-3-11-27-16-18-30/h1-2,5-9,13,25-28H,3-4,10-12,14-21H2
PubChem CID	483559
ChEMBL	CHEMBL477121
IUPHAR	N/A
BindingDB	50270276
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	12.0 nM	PMID21381769	BindingDB
IC50	12.4 nM	PMID21381769	ChEMBL
Ki	10.0 nM	PMID17599916	BindingDB,ChEMBL
Ki	110.0 nM	PMID17599916	BindingDB,ChEMBL
logIC50	-8.01 -	PMID17599916	ChEMBL
logKi	-6.95 -	PMID17599916	ChEMBL

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