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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.
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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	AC1LA24O
Molecular formula	C35H44N4O
IUPAC name	[(3S,4S)-3-[[4-[benzyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-cyclohexylmethanone
Molecular weight	536.764
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	6.8
Synonyms	CHEMBL336703 [(3S,4S)-3-[[4-[benzyl(2-pyridyl)amino]-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]-cyclohexyl-methanone Cyclohexyl[(3S)-3alpha-[4-[benzyl(2-pyridyl)amino]piperidinomethyl]-4beta-phenylpyrrolizino] ketone [(3S,4S)-3-[[4-[benzyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-cyclohexylmethanone Pyrrolidine, 1-(cyclohexylcarbonyl)-3-phenyl-4-[[4-[(phenylmethyl)-2-pyridinylamino]-1-piperidinyl]methyl]-, (3S,4S)-
Inchi Key	ACMSANXIVMQTEW-CQTOTRCISA-N
Inchi ID	InChI=1S/C35H44N4O/c40-35(30-16-8-3-9-17-30)38-26-31(33(27-38)29-14-6-2-7-15-29)25-37-22-19-32(20-23-37)39(34-18-10-11-21-36-34)24-28-12-4-1-5-13-28/h1-2,4-7,10-15,18,21,30-33H,3,8-9,16-17,19-20,22-27H2/t31-,33+/m0/s1
PubChem CID	505872
ChEMBL	CHEMBL336703
IUPHAR	N/A
BindingDB	N/A
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
Inhibition	78.0 %	PMID12565944	ChEMBL

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