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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	CHEMBL309922
Molecular formula	C30H38N4O3S
IUPAC name	1-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-3-benzylurea
Molecular weight	534.719
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	4.4
Synonyms	Benzenesulfonamide, N-methyl-N-[2-phenyl-4-[4-[[[(phenylmethyl)amino]carbonyl]amino]-1-piperidinyl]butyl]- 1-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenyl-butyl]-4-piperidyl]-3-benzyl-urea N-{4-[4-(3-Benzyl-ureido)-piperidin-1-yl]-2-phenyl-butyl}-N-methyl-benzenesulfonamide AC1L9YP7 1-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-3-benzylurea BDBM50104268 [ Show all ]
Inchi Key	AARBZINJGYTIMT-UHFFFAOYSA-N
Inchi ID	InChI=1S/C30H38N4O3S/c1-33(38(36,37)29-15-9-4-10-16-29)24-27(26-13-7-3-8-14-26)17-20-34-21-18-28(19-22-34)32-30(35)31-23-25-11-5-2-6-12-25/h2-16,27-28H,17-24H2,1H3,(H2,31,32,35)
PubChem CID	478440
ChEMBL	CHEMBL309922
IUPHAR	N/A
BindingDB	50104268
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	2.512 nM	Med Chem Res, (2013) 22:3:1399	ChEMBL
IC50	100.0 nM	PMID11549450	BindingDB,ChEMBL

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