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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	CHEMBL58004
Molecular formula	C30H37N5O2
IUPAC name	(4,6-dimethyl-1-oxidopyrimidin-1-ium-5-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
Molecular weight	499.659
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	4.2
Synonyms	BDBM50143741 [1,4'-Bipiperidin]-4-amine, 1'-[(4,6-dimethyl-1-oxido-5-pyrimidinyl)carbonyl]-4'-methyl-N,N-diphenyl- (4,6-dimethyl-1-oxido-pyrimidin-1-ium-5-yl)-[4-methyl-4-[4-(N-phenylanilino)-1-piperidyl]-1-piperidyl]methanone (4,6-dimethyl-1-oxidopyrimidin-1-ium-5-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone AC1MHPAQ (4,6-dimethyl-1-oxy-pyrimidin-5-yl)-(4-diphenylamino-4''-methyl-[1,4'']bipiperidinyl-1''-yl)-methanone [ Show all ]
Inchi Key	AZSCGFLVNBRMKE-UHFFFAOYSA-N
Inchi ID	InChI=1S/C30H37N5O2/c1-23-28(24(2)34(37)22-31-23)29(36)32-20-16-30(3,17-21-32)33-18-14-27(15-19-33)35(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,22,27H,14-21H2,1-3H3
PubChem CID	3008930
ChEMBL	CHEMBL58004
IUPHAR	N/A
BindingDB	50143741
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	2.9 nM	PMID18267361, PMID15055994	BindingDB,ChEMBL
IC50	12.0 nM	PMID15055994	BindingDB,ChEMBL
IC50	13.3 nM	PMID15055994	BindingDB,ChEMBL
IC50	24.0 nM	PMID15055994	BindingDB,ChEMBL

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