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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	CHEMBL3969980
Molecular formula	C19H17F2N3
IUPAC name	3-fluoro-N-[[6-[(3-fluoroanilino)methyl]pyridin-2-yl]methyl]aniline
Molecular weight	325.363
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	4.1
Synonyms	N/A
Inchi Key	AEUARJKKKMRCNB-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H17F2N3/c20-14-4-1-6-16(10-14)22-12-18-8-3-9-19(24-18)13-23-17-7-2-5-15(21)11-17/h1-11,22-23H,12-13H2
PubChem CID	134154587
ChEMBL	CHEMBL3969980
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC	10.0 nM	PMID27576294	ChEMBL
Inhibition	50.0 %	PMID27576294	ChEMBL

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