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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.
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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	CHEMBL330570
Molecular formula	C35H36Cl2N2O3S2
IUPAC name	N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methyl-4-phenylbenzenesulfonamide
Molecular weight	667.704
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	7.2
Synonyms	N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methyl-4-phenyl-benzenesulfonamide 1''-[3-(3,4-dichlorophenyl)-4-methyl(4-phenylphenyl)sulfonamido-(3S)-butyl]spiro[2,3-dihydrobenzo[b]thiophene-1-oxide-3,4''-(hexahydropyridine)] AC1NUL4U SCHEMBL8607885 10-((3S)-3-(3,4-dichlorophenyl)-4-{methyl[(4-phenylphenyl)sulfonyl]amino}butyl)spiro[2,3-dihydrobenzo[b]thiophene-3,4'-piperidine]-1-one BDBM50096506 N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methyl-4-phenylbenzenesulfonamide [ Show all ]
Inchi Key	AAVVKVVWHPCJSK-CSOJFCJSSA-N
Inchi ID	InChI=1S/C35H36Cl2N2O3S2/c1-38(44(41,42)30-14-11-27(12-15-30)26-7-3-2-4-8-26)24-29(28-13-16-32(36)33(37)23-28)17-20-39-21-18-35(19-22-39)25-43(40)34-10-6-5-9-31(34)35/h2-16,23,29H,17-22,24-25H2,1H3/t29-,43?/m1/s1
PubChem CID	5481746
ChEMBL	CHEMBL330570
IUPHAR	N/A
BindingDB	50096506
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	40.0 nM	PMID11206473	BindingDB,ChEMBL
IC50	1000.0 nM	Med Chem Res, (2012) 21:10:3246	ChEMBL

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