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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	CHEMBL516480
Molecular formula	C20H28N4S2
IUPAC name	2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N'-benzyl-N-cyclohexylcarbamimidothioate
Molecular weight	388.592
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	4.0
Synonyms	1-benzyl-3-cyclohexyl-2-((2,3,5,6-tetrahydroimidazo[2,1-b]thiazol-3-yl)methyl)isothiourea BDBM50247097
Inchi Key	CPWWACHCEOQBSF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H28N4S2/c1-3-7-16(8-4-1)13-22-19(23-17-9-5-2-6-10-17)25-14-18-15-26-20-21-11-12-24(18)20/h1,3-4,7-8,17-18H,2,5-6,9-15H2,(H,22,23)
PubChem CID	44563689
ChEMBL	CHEMBL516480
IUPHAR	N/A
BindingDB	50247097
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	2220.0 nM	PMID19053768	BindingDB,ChEMBL
IC50	10000.0 nM	PMID19053768	BindingDB,ChEMBL

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