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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	CHEMBL505595
Molecular formula	C34H51N5O3
IUPAC name	5-[4-[5-butyl-3-(oxane-4-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidine-1-carbonyl]-4,6-dimethylpyridine-2-carbonitrile
Molecular weight	577.814
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	4.7
Synonyms	5-(4-(7-butyl-9-(tetrahydro-2H-pyran-4-carbonyl)-3,9-diazaspiro[5.5]undecan-3-yl)-4-methylpiperidine-1-carbonyl)-4,6-dimethylpicolinonitrile BDBM50254672 SCHEMBL4123857 5-[4-[11-butyl-9-(tetrahydropyran-4-carbonyl)-3,9-diazaspiro[5.5]undecan-3-yl]-4-methyl-piperidine-1-carbonyl]-4,6-dimethyl-pyridine-2-carbonitrile
Inchi Key	ANPTZVJWLKOADS-UHFFFAOYSA-N
Inchi ID	InChI=1S/C34H51N5O3/c1-5-6-7-28-24-38(31(40)27-8-20-42-21-9-27)17-12-34(28)13-18-39(19-14-34)33(4)10-15-37(16-11-33)32(41)30-25(2)22-29(23-35)36-26(30)3/h22,27-28H,5-21,24H2,1-4H3
PubChem CID	25230770
ChEMBL	CHEMBL505595
IUPHAR	N/A
BindingDB	50254672
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	217.0 nM	PMID19014885	BindingDB,ChEMBL

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