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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	CHEMBL3091690
Molecular formula	C29H37N5
IUPAC name	N'-[[(3R)-2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
Molecular weight	455.65
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.3
Synonyms	BDBM50443552 N'-[[(3R)-2-(4-pyridylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
Inchi Key	BGWQKCHJKBRVRX-IZLXSDGUSA-N
Inchi ID	InChI=1S/C29H37N5/c30-14-3-4-18-33(28-11-5-9-24-10-6-15-32-29(24)28)22-27-19-25-7-1-2-8-26(25)21-34(27)20-23-12-16-31-17-13-23/h1-2,6-8,10,12-13,15-17,27-28H,3-5,9,11,14,18-22,30H2/t27-,28+/m1/s1
PubChem CID	72546062
ChEMBL	CHEMBL3091690
IUPHAR	N/A
BindingDB	50443552
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	60.0 nM	PMID24936240	BindingDB,ChEMBL
IC50	660.0 nM	PMID24936240	BindingDB,ChEMBL

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