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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	CHEMBL3902257
Molecular formula	C26H36N8O2S
IUPAC name	2-[3-[(6S)-3-[3-(diaminomethylideneamino)propyl]-8-(naphthalen-2-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-b][1,3]thiazin-6-yl]propyl]guanidine
Molecular weight	524.688
Hydrogen bond acceptor	5
Hydrogen bond donor	4
XlogP	0.7
Synonyms	BDBM50207535
Inchi Key	AXUYHQGZBGMDGJ-ORFBVSJDSA-N
Inchi ID	InChI=1S/C26H36N8O2S/c27-25(28)31-11-3-7-20-16-37-22-15-33(14-17-9-10-18-5-1-2-6-19(18)13-17)24(36)21(34(22)23(20)35)8-4-12-32-26(29)30/h1-2,5-6,9-10,13,20-22H,3-4,7-8,11-12,14-16H2,(H4,27,28,31)(H4,29,30,32)/t20?,21-,22?/m0/s1
PubChem CID	134135691
ChEMBL	CHEMBL3902257
IUPHAR	N/A
BindingDB	50207535
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
EC50	<100000.0 nM	PMID27939345	BindingDB,ChEMBL
EC50	>100000.0 nM	PMID27939345	ChEMBL

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