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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	CHEMBL172944
Molecular formula	C39H47FN4O2
IUPAC name	(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2-ethyl-5-naphthalen-1-ylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
Molecular weight	622.829
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	5.7
Synonyms	(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-(1-naphthyl)pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid AC1LAMFY (2R)-Cyclohexyl[(3S,4S)-3-({4-[1-ethyl-3-(1-naphthyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid BDBM50141857 (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2-ethyl-5-naphthalen-1-ylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid Cyclohexyl-[3-[4-(2-ethyl-5-naphthalen-1-yl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-acetic acid [ Show all ]
Inchi Key	ABERAISYKNNXRL-PHYCXYHLSA-N
Inchi ID	InChI=1S/C39H47FN4O2/c1-2-44-37(23-36(41-44)34-17-9-13-27-10-6-7-16-33(27)34)28-18-20-42(21-19-28)24-31-25-43(26-35(31)30-14-8-15-32(40)22-30)38(39(45)46)29-11-4-3-5-12-29/h6-10,13-17,22-23,28-29,31,35,38H,2-5,11-12,18-21,24-26H2,1H3,(H,45,46)/t31-,35+,38+/m0/s1
PubChem CID	516349
ChEMBL	CHEMBL172944
IUPHAR	N/A
BindingDB	50141857
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
IC50	16.0 nM	PMID15012997	BindingDB,ChEMBL

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