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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
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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	m-Terephthalanisidide
Molecular formula	C22H20N2O4
IUPAC name	1-N,4-N-bis(3-methoxyphenyl)benzene-1,4-dicarboxamide
Molecular weight	376.412
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	3.5
Synonyms	3',3''-3,3'-Dimethoxy terephthalanilide Cambridge id 5181399 N,N'-bis(m-methoxyphenyl)terephthalamide NSC65108 AC1Q48LL KB-116341 US9205085, MSX- 137 BDBM194527 MolPort-001-837-017 3,3'-Dimethoxy terephthalanilide NCIOpen2_008073 Oprea1_876909 AC1Q5N4U ZINC642712 1-N,4-N-bis(3-methoxyphenyl)benzene-1,4-dicarboxamide BTEAFZRBSOWUOB-UHFFFAOYSA-N n,n'-bis(3-methoxyphenyl)terephthalamide AC1L6M8Q CHEMBL237164 NSC-65108 SCHEMBL10055020 AKOS001403578 MCULE-5259770780 [ Show all ]
Inchi Key	BTEAFZRBSOWUOB-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H20N2O4/c1-27-19-7-3-5-17(13-19)23-21(25)15-9-11-16(12-10-15)22(26)24-18-6-4-8-20(14-18)28-2/h3-14H,1-2H3,(H,23,25)(H,24,26)
PubChem CID	248372
ChEMBL	CHEMBL237164
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC	<1000.0 nM	PMID17958344	ChEMBL
EC50	1000000.0 nM	PMID17958344	ChEMBL

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