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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-C chemokine receptor type 5
Species	Homo sapiens (Human)
Gene	CCR5
Synonym	CD195 chemokine (C-C motif) receptor 5 (gene/pseudogene) CHEMR13 CCR5 CCR-5 CC-CKR-5 CC CKR5 HIV-1 fusion coreceptor C-C CKR-5 MIP-1 alpha receptor CKR5 [ Show all ]
Disease	Human immunodeficiency virus infection
Length	352
Amino acid sequence	MDYQVSSPIYDINYYTSEPCQKINVKQIAARLLPPLYSLVFIFGFVGNMLVILILINCKRLKSMTDIYLLNLAISDLFFLLTVPFWAHYAAAQWDFGNTMCQLLTGLYFIGFFSGIFFIILLTIDRYLAVVHAVFALKARTVTFGVVTSVITWVVAVFASLPGIIFTRSQKEGLHYTCSSHFPYSQYQFWKNFQTLKIVILGLVLPLLVMVICYSGILKTLLRCRNEKKRHRAVRLIFTIMIVYFLFWAPYNIVLLLNTFQEFFGLNNCSSSNRLDQAMQVTETLGMTHCCINPIIYAFVGEKFRNYLLVFFQKHIAKRFCKCCSIFQQEAPERASSVYTRSTGEQEISVGL
UniProt	P51681
Protein Data Bank	4mbs, 6aky, 6akx, 5uiw
GPCR-HGmod model	P51681
3D structure model	This structure is from PDB ID 4mbs.
BioLiP	BL0430746, BL0430745, BL0430742,BL0430744, BL0430741,BL0430743, BL0382816, BL0256313,BL0256315, BL0256312,BL0256314
Therapeutic Target Database	T72171
ChEMBL	CHEMBL274
IUPHAR	62
DrugBank	BE0000911

Ligand

Name	CHEMBL234843
Molecular formula	C21H24BrClN2O3
IUPAC name	methyl N-[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]carbamate
Molecular weight	467.788
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	4.8
Synonyms	[1-[[5-Bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-piperidinyl]carbamic acid, methyl ester Carbamic acid, [1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-piperidinyl]-, methyl ester methyl 1-(2-(4-chlorobenzyloxy)-5-bromobenzyl)piperidin-4-ylcarbamate AYIBIKRCBZSMCC-UHFFFAOYSA-N methyl N-[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-piperidyl]carbamate BDBM50205749 [ Show all ]
Inchi Key	AYIBIKRCBZSMCC-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H24BrClN2O3/c1-27-21(26)24-19-8-10-25(11-9-19)13-16-12-17(22)4-7-20(16)28-14-15-2-5-18(23)6-3-15/h2-7,12,19H,8-11,13-14H2,1H3,(H,24,26)
PubChem CID	44431951
ChEMBL	CHEMBL234843
IUPHAR	N/A
BindingDB	50205749
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	399.94 nM	Med Chem Res, (2013) 22:3:1356	ChEMBL
IC50	400.0 nM	PMID17314043	BindingDB,ChEMBL

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