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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-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	CHEMBL536754
Molecular formula	C32H44ClN3O4
IUPAC name	(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
Molecular weight	570.171
Hydrogen bond acceptor	5
Hydrogen bond donor	3
XlogP	None
Synonyms	SCHEMBL5356840
Inchi Key	AOOTYIRLUTVCBQ-PQQSRXGVSA-N
Inchi ID	InChI=1S/C32H43N3O4.ClH/c1-2-3-20-35-30(37)28(29(36)25-10-6-4-7-11-25)33-31(38)32(35)18-21-34(22-19-32)23-24-14-16-27(17-15-24)39-26-12-8-5-9-13-26;/h5,8-9,12-17,25,28-29,36H,2-4,6-7,10-11,18-23H2,1H3,(H,33,38);1H/t28-,29-;/m1./s1
PubChem CID	23577403
ChEMBL	CHEMBL536754
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. Partition coefficient log P of this ligand is not available.

Experimental Data

Parameter	Value	Reference	Database source
IC50	1.1 nM	PMID17118654	ChEMBL
IC50	7.762 nM	PMID21256008	ChEMBL
IC50	53.0 nM	PMID21256008, PMID17118654	ChEMBL
IC50	7800.0 nM	PMID21658961	ChEMBL
IC50	53000.0 nM	PMID21658961	ChEMBL

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