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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	CHEMBL2031837
Molecular formula	C40H44FN7O2
IUPAC name	N-[(2S)-5-(diaminomethylideneamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[2-(4-fluorophenyl)ethyl-(pyridin-2-ylmethyl)amino]methyl]benzamide
Molecular weight	673.837
Hydrogen bond acceptor	6
Hydrogen bond donor	4
XlogP	5.2
Synonyms	4-[[2-(4-fluorophenyl)ethyl-(2-pyridylmethyl)amino]methyl]-N-[(1S)-4-guanidino-1-[[(1S)-1-(1-naphthyl)ethyl]carbamoyl]butyl]benzamide
Inchi Key	CCIXUQAEAWQXGP-AIJWEMPKSA-N
Inchi ID	InChI=1S/C40H44FN7O2/c1-28(35-12-6-9-31-8-2-3-11-36(31)35)46-39(50)37(13-7-24-45-40(42)43)47-38(49)32-18-14-30(15-19-32)26-48(27-34-10-4-5-23-44-34)25-22-29-16-20-33(41)21-17-29/h2-6,8-12,14-21,23,28,37H,7,13,22,24-27H2,1H3,(H,46,50)(H,47,49)(H4,42,43,45)/t28-,37-/m0/s1
PubChem CID	70685913
ChEMBL	CHEMBL2031837
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
Inhibition	16.0 %	PMID22579418	ChEMBL

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