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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	CHEMBL3357471
Molecular formula	C27H39N7O
IUPAC name	2-[4-[(2S,5S)-1-[4-(diaminomethylideneamino)butyl]-2-(2-naphthalen-2-ylethyl)-6-oxo-2,5-dihydropyridin-5-yl]butyl]guanidine
Molecular weight	477.657
Hydrogen bond acceptor	3
Hydrogen bond donor	4
XlogP	2.4
Synonyms	BDBM50100611
Inchi Key	CNUGCOIAPXGYMM-UPVQGACJSA-N
Inchi ID	InChI=1S/C27H39N7O/c28-26(29)32-16-4-3-8-22-13-15-24(34(25(22)35)18-6-5-17-33-27(30)31)14-11-20-10-12-21-7-1-2-9-23(21)19-20/h1-2,7,9-10,12-13,15,19,22,24H,3-6,8,11,14,16-18H2,(H4,28,29,32)(H4,30,31,33)/t22-,24-/m0/s1
PubChem CID	118722241
ChEMBL	CHEMBL3357471
IUPHAR	N/A
BindingDB	50100611
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	15100.0 nM	PMID25082513	BindingDB,ChEMBL

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