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GLASS

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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	CHEMBL3091687
Molecular formula	C23H32N4
IUPAC name	N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
Molecular weight	364.537
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	2.4
Synonyms	N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine SCHEMBL16541326 BDBM50443541 GTPL9882 TIQ-15
Inchi Key	MYCKNKHATQGHEV-YADHBBJMSA-N
Inchi ID	InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
PubChem CID	57345320
ChEMBL	CHEMBL3091687
IUPHAR	9882
BindingDB	50443541
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	3.0 nM	PMID24936240	ChEMBL
IC50	3.0 nM	PMID24936240	BindingDB
IC50	5.0 nM	PMID24936240	BindingDB
IC50	5.0 nM	PMID24936240	ChEMBL
IC50	6.25 nM	PMID29350534	IUPHAR
IC50	15.0 nM	PMID24936240	BindingDB,ChEMBL
IC50	19.0 nM	PMID24936240	BindingDB,ChEMBL
IC50	35.0 nM	PMID24936240	BindingDB,ChEMBL
IC50	112.0 nM	PMID25935642	BindingDB,ChEMBL
IC50	120.0 nM	PMID24936240	BindingDB,ChEMBL
IC90	240.0 nM	PMID24936240	ChEMBL

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