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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	CHEMBL432170
Molecular formula	C29H40F3N5O
IUPAC name	(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]piperidin-1-yl]methanone
Molecular weight	531.668
Hydrogen bond acceptor	8
Hydrogen bond donor	0
XlogP	5.1
Synonyms	1-(4,6-Dimethyl-pyrimidin-5-yl)-1-(4-methyl-4-{(S)-3-methyl-4-[(S)-1-(4-trifluoromethyl-phenyl)-butyl]-piperazin-1-yl}-piperidin-1-yl)-methanone BDBM50145684 (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]-1-piperidyl]methanone (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]piperidin-1-yl]methanone AC1MHPZH (4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-methyl-4-[(S)-1-(4-trifluoromethyl-phenyl)-butyl]-piperazin-1-yl}-piperidin-1-yl)-methanone [ Show all ]
Inchi Key	AKVBPIBFLBXBAR-CPJSRVTESA-N
Inchi ID	InChI=1S/C29H40F3N5O/c1-6-7-25(23-8-10-24(11-9-23)29(30,31)32)37-17-16-36(18-20(37)2)28(5)12-14-35(15-13-28)27(38)26-21(3)33-19-34-22(26)4/h8-11,19-20,25H,6-7,12-18H2,1-5H3/t20-,25-/m0/s1
PubChem CID	3009353
ChEMBL	CHEMBL432170
IUPHAR	N/A
BindingDB	50145684
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
Ki	1.1 nM	PMID15115380	BindingDB,ChEMBL

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