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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	aplaviroc
Molecular formula	C33H43N3O6
IUPAC name	4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
Molecular weight	577.722
Hydrogen bond acceptor	7
Hydrogen bond donor	3
XlogP	3.1
Synonyms	2G12 antibody-aplaviroc conjugate 675184-11-9 Benzoic acid, 4-[4-[[1-butyl-3-[(R)-cyclohexylhydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undec-9-yl]methyl]phenoxy]-& Soluble CD4 DTXSID6047317 mAB b12-apl conjugate SCHEMBL4577096 4-[4-[[(9R)-11-butyl-9-[(R)-cyclohexyl(hydroxy)methyl]-7,10-dioxo-3,8,11-triazaspiro[5.5]undecan-3-yl]methyl]phenoxy]benzoic acid 98B425P30V BCP22462 GW 873140 NCGC00247933-01 UNII-98B425P30V AK-602 Benzoic acid, 4-[4-[[1-butyl-3-[(R)-cyclohexylhydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undec-9-yl]methyl]phenoxy]- CS-0008289 HY-17450 PG16 antibody-aplaviroc conjugate 4-(4-(((R)-1-butyl-3-((R)-cyclohexyl(hydroxy)methyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl)phenoxy)benzoic acid hydrochloride Aplaviroc [INN] CD4-IgG aplaviroc conjugate GSK873140 mAB PG16-apl conjugate Trastuzumab antibody conjugated with aplaviroc 4-[4-[[(9R)-11-butyl-9-[(R)-cyclohexyl(hydroxy)methyl]-7,10-dioxo-3,8,11-triazaspiro[5.5]undecan-3-yl]methyl]phenoxy]benzoic acid hydrochloride AC1MHDOS BDBM50336345 CHEMBL1255794 GW-873140 ONO 4128 674782-28-6 AK602 Benzoic acid, 4-[4-[[1-butyl-3-[(R)-cyclohexylhydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undec-9-yl]methyl]phenoxy]- & Soluble CD4 D0G6SZ mAb 2G12-apl conjugate PG9-apl conjugate 4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl-hydroxymethyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid 873140 Compound b12 antibody-aplaviroc conjugate CD4-IgG-apl conjugate GTPL805 mAB PG9-aplaviroc conjugate Trastuzumab-aplaviroc conjugate 461443-59-4 AK 602 Benzoic acid, 4-(4-(((3R)-1-butyl-3-((R)-cyclohexylhydroxymethyl)-2,5-dioxo-1,4,9-triazaspiro(55)undec-9-yl)methyl)phenoxy)- CHEMBL1668019 GW873140 ONO-4128 [ Show all ]
Inchi Key	GWNOTCOIYUNTQP-FQLXRVMXSA-N
Inchi ID	InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
PubChem CID	3001322
ChEMBL	CHEMBL1255794
IUPHAR	805
BindingDB	50336345
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	5.62 nM	PMID21256008	BindingDB
IC50	5.8 nM	PMID21658961	BindingDB
IC50	34.0 nM	PMID21256008	BindingDB
IC50	46.0 nM	PMID21658961	BindingDB
IC50	5600.0 nM	PMID21658961	BindingDB
IC50	34000.0 nM	PMID21658961	BindingDB
Kd	3.0 nM	PMID22931505	BindingDB,ChEMBL
Ki	3.16 nM	PMID16476734	IUPHAR

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