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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.
Go to the ligand page and check other GPCRs which it interacts with.
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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	CHEMBL118196
Molecular formula	C34H44N2O4S
IUPAC name	benzyl N-[1-[5-(benzenesulfonyl)-3-methyl-3-phenylhexyl]piperidin-4-yl]-N-ethylcarbamate
Molecular weight	576.796
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	7.0
Synonyms	benzyl N-[1-[5-(benzenesulfonyl)-3-methyl-3-phenylhexyl]piperidin-4-yl]-N-ethylcarbamate CTK6E7038 benzyl ethyl{1-[3-methyl-3-phenyl-5-(phenylsulfonyl)hexyl]piperidin-4-yl}carbamate [1-(5-Benzenesulfonyl-3-methyl-3-phenyl-hexyl)-piperidin-4-yl]-ethyl-carbamic acid benzyl ester AC1LA896 benzyl N-[1-[5-(benzenesulfonyl)-3-methyl-3-phenyl-hexyl]-4-piperidyl]-N-ethyl-carbamate [1-(5-Benzenesulfonyl-3-methyl-3-phenyl-hexyl)-piperidin-4-yl]-ethyl-carbamic acid, benzyl ester BDBM50148684 [ Show all ]
Inchi Key	AYVFJDPITYUMTH-UHFFFAOYSA-N
Inchi ID	InChI=1S/C34H44N2O4S/c1-4-36(33(37)40-27-29-14-8-5-9-15-29)31-20-23-35(24-21-31)25-22-34(3,30-16-10-6-11-17-30)26-28(2)41(38,39)32-18-12-7-13-19-32/h5-19,28,31H,4,20-27H2,1-3H3
PubChem CID	483354
ChEMBL	CHEMBL118196
IUPHAR	N/A
BindingDB	50148684
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
IC50	6800.0 nM	PMID15177481	BindingDB,ChEMBL

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