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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	CHEMBL301454
Molecular formula	C33H41N3O
IUPAC name	[4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
Molecular weight	495.711
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	6.8
Synonyms	(4-(4-(benzyl(phenyl)amino)piperidin-1-yl)-4-methylpiperidin-1-yl)(2,6-dimethylphenyl)methanone [1,4'-Bipiperidin]-4-amine, 1'-(2,6-dimethylbenzoyl)-4'-methyl-N-phenyl-N-(phenylmethyl)- BDBM50143740 [4-[4-(N-benzylanilino)-1-piperidyl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone JBRPUKJNMGIQRP-UHFFFAOYSA-N [4-(Benzyl-phenyl-amino)-4''-methyl-[1,4'']bipiperidinyl-1''-yl]-(2,6-dimethyl-phenyl)-methanone [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone SCHEMBL3841540 AC1MHP9D [4-(Benzyl-phenyl-amino)-4'-methyl-[1,4']bipiperidinyl-1'-yl]-(2,6-dimethyl-phenyl)methanone [ Show all ]
Inchi Key	JBRPUKJNMGIQRP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C33H41N3O/c1-26-11-10-12-27(2)31(26)32(37)34-23-19-33(3,20-24-34)35-21-17-30(18-22-35)36(29-15-8-5-9-16-29)25-28-13-6-4-7-14-28/h4-16,30H,17-25H2,1-3H3
PubChem CID	3008913
ChEMBL	CHEMBL301454
IUPHAR	N/A
BindingDB	50143740
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	1.4 nM	PMID18267361, PMID15055994	BindingDB,ChEMBL
IC50	3.0 nM	PMID15055994	BindingDB,ChEMBL
IC50	12.2 nM	PMID15055994	BindingDB,ChEMBL
IC50	14.4 nM	PMID15055994	BindingDB,ChEMBL

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