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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	CHEMBL172551
Molecular formula	C33H44N4O2
IUPAC name	(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
Molecular weight	528.741
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.6
Synonyms	AC1LAMH7 (2R)-2-((3S,4S)-3-{[4-(3-Benzyl-1-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-4-phenylpyrrolidin-1-yl)-3-methylbutanoic acid 2-{3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-3-methyl-butyric acid BDBM50141878 (2R)-2-[(3S,4S)-3-[[4-(5-benzyl-2-ethyl-pyrazol-3-yl)-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]-3-methyl-butanoic acid (2R)-2-[(3S,4S)-3-[[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid [ Show all ]
Inchi Key	AEIOWUHRHMTSSU-QTKNLHBISA-N
Inchi ID	InChI=1S/C33H44N4O2/c1-4-37-31(20-29(34-37)19-25-11-7-5-8-12-25)27-15-17-35(18-16-27)21-28-22-36(32(24(2)3)33(38)39)23-30(28)26-13-9-6-10-14-26/h5-14,20,24,27-28,30,32H,4,15-19,21-23H2,1-3H3,(H,38,39)/t28-,30+,32+/m0/s1
PubChem CID	516364
ChEMBL	CHEMBL172551
IUPHAR	N/A
BindingDB	50141878
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	2.8 nM	PMID15012998	BindingDB,ChEMBL

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