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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	CHEMBL368265
Molecular formula	C36H48N4O2
IUPAC name	(2R)-2-[(3S,4S)-3-[[4-(4-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
Molecular weight	568.806
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	4.6
Synonyms	(2R)-2-[(3S,4S)-3-[[4-(4-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid {3-[4-(4-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-cyclohexyl-acetic acid AC1LAMEJ (2R)-((3S,4S)-3-{[4-(4-Benzyl-1-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-4-phenylpyrrolidin-1-yl)(cyclohexyl)acetic acid (R)-2-((3S,4S)-3-((4-(4-benzyl-1-ethyl-1H-pyrazol-5-yl)piperidin-1-yl)methyl)-4-phenylpyrrolidin-1-yl)-2-cyclohexylacetic acid BDBM50141838 (2R)-2-[(3S,4S)-3-[[4-(4-benzyl-2-ethyl-pyrazol-3-yl)-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]-2-cyclohexyl-acetic acid SCHEMBL7542220 [ Show all ]
Inchi Key	ABASHAPKXWJBNZ-VUHKNJSWSA-N
Inchi ID	InChI=1S/C36H48N4O2/c1-2-40-34(31(23-37-40)22-27-12-6-3-7-13-27)30-18-20-38(21-19-30)24-32-25-39(26-33(32)28-14-8-4-9-15-28)35(36(41)42)29-16-10-5-11-17-29/h3-4,6-9,12-15,23,29-30,32-33,35H,2,5,10-11,16-22,24-26H2,1H3,(H,41,42)/t32-,33+,35+/m0/s1
PubChem CID	516332
ChEMBL	CHEMBL368265
IUPHAR	N/A
BindingDB	50141838
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	2.999 nM	PMID18538451	ChEMBL
IC50	3.0 nM	PMID15012997, PMID18538451	BindingDB,ChEMBL

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