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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.
Go to the GPCR page and check other ligands which interact with it.
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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	CHEMBL604277
Molecular formula	C26H28N2O4S2
IUPAC name	4-methyl-N-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]-N-prop-2-enylbenzenesulfonamide
Molecular weight	496.64
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	5.4
Synonyms	N,N'-Diallyl-N,N'-ditosyl-1,2-benzenediamine BDBM50305737 ZINC2573080 MCULE-3639320640 AC1MQKQY SBB057090 [(4-methylphenyl)sulfonyl](2-{[(4-methylphenyl)sulfonyl]prop-2-enylamino}pheny l)prop-2-enylamine 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]-N-prop-2-enylbenzenesulfonamide N,N''-(1,2-phenylene)bis(N-allyl-4-methylbenzenesulfonamide) AKOS024364667 ST50997002 [ Show all ]
Inchi Key	WLHVFPKZYDQKGS-UHFFFAOYSA-N
Inchi ID	InChI=1S/C26H28N2O4S2/c1-5-19-27(33(29,30)23-15-11-21(3)12-16-23)25-9-7-8-10-26(25)28(20-6-2)34(31,32)24-17-13-22(4)14-18-24/h5-18H,1-2,19-20H2,3-4H3
PubChem CID	3453336
ChEMBL	CHEMBL604277
IUPHAR	N/A
BindingDB	50305737
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	<60000.0 nM	PMID20004096	BindingDB,ChEMBL

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