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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-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	CHEMBL106982
Molecular formula	C28H38N2O3S
IUPAC name	(2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone
Molecular weight	482.683
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	4.8
Synonyms	(2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]-1-piperidyl]-1-piperidyl]methanone (2,6-dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone AC1LACIV (2,6-Dimethyl-phenyl)-[4-(4-methanesulfonyl-benzyl)-4''-methyl-[1,4'']bipiperidinyl-1''-yl]-methanone 1,4'-Bipiperidine, 1'-(2,6-dimethylbenzoyl)-4'-methyl-4-[[4-(methylsulfonyl)phenyl]methyl]- BDBM50115539 [ Show all ]
Inchi Key	JYDQSSJQXSQYRG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C28H38N2O3S/c1-21-6-5-7-22(2)26(21)27(31)29-18-14-28(3,15-19-29)30-16-12-24(13-17-30)20-23-8-10-25(11-9-23)34(4,32)33/h5-11,24H,12-20H2,1-4H3
PubChem CID	511307
ChEMBL	CHEMBL106982
IUPHAR	N/A
BindingDB	50115539
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	33.0 nM	PMID14521412	BindingDB,ChEMBL

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