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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	CHEMBL3976878
Molecular formula	C31H34N6
IUPAC name	N-(pyridin-2-ylmethyl)-N'-(9H-pyrido[3,4-b]indol-1-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
Molecular weight	490.655
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	4.2
Synonyms	BDBM221717 SCHEMBL13509630 US9314468, Table 7, Compound 4
Inchi Key	BKTYGKVLRGWGKG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C31H34N6/c1-2-13-27-25(12-1)26-15-19-34-28(31(26)36-27)22-37(29-14-7-9-23-10-8-18-35-30(23)29)20-6-5-16-32-21-24-11-3-4-17-33-24/h1-4,8,10-13,15,17-19,29,32,36H,5-7,9,14,16,20-22H2
PubChem CID	70923310
ChEMBL	CHEMBL3976878
IUPHAR	N/A
BindingDB	221717
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	5100.0 nM	, None	BindingDB,ChEMBL

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