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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	CHEMBL428104
Molecular formula	C30H42FN5O2
IUPAC name	(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
Molecular weight	523.697
Hydrogen bond acceptor	8
Hydrogen bond donor	1
XlogP	3.4
Synonyms	(R)-3-cyclobutyl-2-((3S,4S)-3-(3-fluorophenyl)-4-((4-(propyl(pyrimidin-2-yl)amino)piperidin-1-yl)methyl)pyrrolidin-1-yl)propanoic acid BDBM50123136 (R)-3-Cyclobutyl-2-{(3S,4S)-3-(3-fluoro-phenyl)-4-[4-(propyl-pyrimidin-2-yl-amino)-piperidin-1-ylmethyl]-pyrrolidin-1-yl}-propionic acid (R)-2-[(3S)-3alpha-[4-[Propyl(2-pyrimidinyl)amino]piperidinomethyl]-4beta-(3-fluorophenyl)pyrrolizino]-3-cyclobutylpropionic acid
Inchi Key	ATYIPORMNOLRNY-HNPKZYAISA-N
Inchi ID	InChI=1S/C30H42FN5O2/c1-2-14-36(30-32-12-5-13-33-30)26-10-15-34(16-11-26)19-24-20-35(28(29(37)38)17-22-6-3-7-22)21-27(24)23-8-4-9-25(31)18-23/h4-5,8-9,12-13,18,22,24,26-28H,2-3,6-7,10-11,14-17,19-21H2,1H3,(H,37,38)/t24-,27+,28+/m0/s1
PubChem CID	9914742
ChEMBL	CHEMBL428104
IUPHAR	N/A
BindingDB	50123136
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	1.799 nM	PMID18538451	ChEMBL
IC50	1.8 nM	PMID12565944, PMID18538451	BindingDB,ChEMBL
IC50	11.0 nM	PMID12565944	BindingDB,ChEMBL

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