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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	CHEMBL462588
Molecular formula	C23H38N4S2
IUPAC name	5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl N'-(4-tert-butylcyclohexyl)-N-cyclohexylcarbamimidothioate
Molecular weight	434.705
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	5.3
Synonyms	BDBM50247095 1-(4-tert-butylcyclohexyl)-3-cyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thiazol-3-yl)methyl)isothiourea
Inchi Key	ARVJDGCNDRWPJH-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H38N4S2/c1-23(2,3)17-9-11-19(12-10-17)26-21(25-18-7-5-4-6-8-18)28-15-20-16-29-22-24-13-14-27(20)22/h16-19H,4-15H2,1-3H3,(H,25,26)
PubChem CID	25178569
ChEMBL	CHEMBL462588
IUPHAR	N/A
BindingDB	50247095
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	437.0 nM	PMID19053768	BindingDB,ChEMBL
IC50	1533.0 nM	PMID19053768	BindingDB,ChEMBL

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