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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	SCHEMBL6012808
Molecular formula	C23H35N3O2
IUPAC name	9-benzyl-1-butyl-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
Molecular weight	385.552
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	3.7
Synonyms	rac-9-Benzyl-1-butyl-3-isobutyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione hydrochloride 3-benzyl-11-butyl-9-isobutyl-3,8,11-triazaspiro[5.5]undecane-7,10-dione BDBM50190522 (RS)-9-benzyl-1-butyl-3-isobutyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione hydrochloride CHEMBL1196504 1,4,9-Triazaspiro[5.5]undecane-2,5-dione, 1-butyl-3-(2-methylpropyl)-9-(phenylmethyl)- 9-benzyl-1-butyl-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]-undeca-2,5-dione hydrochloride [ Show all ]
Inchi Key	APZAJCZLYILDDW-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H35N3O2/c1-4-5-13-26-21(27)20(16-18(2)3)24-22(28)23(26)11-14-25(15-12-23)17-19-9-7-6-8-10-19/h6-10,18,20H,4-5,11-17H2,1-3H3,(H,24,28)
PubChem CID	10159218
ChEMBL	N/A
IUPHAR	N/A
BindingDB	50190522
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	<10000.0 nM	PMID16821774	BindingDB
IC50	<30000.0 nM	PMID16821774	BindingDB

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