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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	CHEMBL3974711
Molecular formula	C31H39N5O2
IUPAC name	tert-butyl 2-[3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetate
Molecular weight	513.686
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	4.2
Synonyms	BDBM221771 SCHEMBL13510405 US9314468, Table 7, Compound 58
Inchi Key	AOOHTIPPARZMSX-MHZLTWQESA-N
Inchi ID	InChI=1S/C31H39N5O2/c1-31(2,3)38-29(37)21-36-26-13-5-4-12-24(26)25-18-23(34-19-28(25)36)20-35(17-7-6-15-32)27-14-8-10-22-11-9-16-33-30(22)27/h4-5,9,11-13,16,18-19,27H,6-8,10,14-15,17,20-21,32H2,1-3H3/t27-/m0/s1
PubChem CID	59176632
ChEMBL	CHEMBL3974711
IUPHAR	N/A
BindingDB	221771
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	949.0 nM	, None	BindingDB,ChEMBL

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