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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	CHEMBL1288877
Molecular formula	C41H48ClF2N5O5S
IUPAC name	(4-cyanophenyl)methyl N-[1-[2-[1-[5-(tert-butylsulfamoyl)-2-chloro-4-fluorobenzoyl]-4-(3-fluorophenyl)piperidin-4-yl]ethyl]piperidin-4-yl]-N-prop-2-enylcarbamate
Molecular weight	796.372
Hydrogen bond acceptor	10
Hydrogen bond donor	1
XlogP	7.1
Synonyms	(4-cyanophenyl)methyl N-allyl-N-[1-[2-[1-[5-(tert-butylsulfamoyl)-2-chloro-4-fluoro-benzoyl]-4-(3-fluorophenyl)-4-piperidyl]ethyl]-4-piperidyl]carbamate 4-cyanobenzyl allyl(1-(2-(1-(5-(N-tert-butylsulfamoyl)-2-chloro-4-fluorobenzoyl)-4-(3-fluorophenyl)piperidin-4-yl)ethyl)piperidin-4-yl)carbamate BDBM50331639 4-Cyanobenzyl [1-(2-{1-[5-(tert-butylsulfamoyl)-2-chloro-4-fluorobenzoyl]-4-(3-fluorophenyl)piperidin-4-yl}ethyl)piperidin-4-yl]prop-2-en-1-ylcarbamate
Inchi Key	AZQCDWRVDDHOEL-UHFFFAOYSA-N
Inchi ID	InChI=1S/C41H48ClF2N5O5S/c1-5-18-49(39(51)54-28-30-11-9-29(27-45)10-12-30)33-13-19-47(20-14-33)21-15-41(31-7-6-8-32(43)24-31)16-22-48(23-17-41)38(50)34-25-37(36(44)26-35(34)42)55(52,53)46-40(2,3)4/h5-12,24-26,33,46H,1,13-23,28H2,2-4H3
PubChem CID	52943390
ChEMBL	CHEMBL1288877
IUPHAR	N/A
BindingDB	50331639
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	4.5 nM	PMID21035337	BindingDB,ChEMBL

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