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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	CHEMBL3397998
Molecular formula	C30H40ClFN4O2
IUPAC name	1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]piperidine-4-carboxamide
Molecular weight	543.124
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	4.4
Synonyms	1-acetyl-N-(3-chloro-4-methyl-phenyl)-N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]piperidine-4-carboxamide BDBM50062981
Inchi Key	AOCCUSCVPQOIRN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C30H40ClFN4O2/c1-23-5-10-28(21-29(23)31)36(30(38)26-11-17-35(18-12-26)24(2)37)16-4-14-33-13-3-15-34(20-19-33)22-25-6-8-27(32)9-7-25/h5-10,21,26H,3-4,11-20,22H2,1-2H3
PubChem CID	118727187
ChEMBL	CHEMBL3397998
IUPHAR	N/A
BindingDB	50062981
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	906.0 nM	PMID25638498	BindingDB,ChEMBL

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