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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.
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GPCR

Name	C-C chemokine receptor type 5
Species	Rattus norvegicus (Rat)
Gene	Ccr5
Synonym	CKR5 CHEMR13 chemokine (C-C motif) receptor 5 (gene/pseudogene) CD195 CCR5 CCR-5 CC-CKR-5 CC CKR5 C-C CKR-5 MIP-1 alpha receptor [ Show all ]
Disease	N/A for non-human GPCRs
Length	354
Amino acid sequence	MDFQGSIPTYIYDIDYSMSAPCQKVNVKQIAAQLLPPLYSLVFIFGFVGNMMVFLILISCKKLKSMTDIYLFNLAISDLLFLLTLPFWAHYAANEWVFGNIMCKLFTGIYHIGYFGGIFFIILLTIDRYLAIVHAVFAIKARTVNFGVITSVVTWVVAVFVSLPEIIFMRSQKEGSHYTCSPHFLHIQYRFWKHFQTLKMVILSLILPLLVMVICYSGILNTLFRCRNEKKRHRAVRLIFAIMIVYFLFWTPYNIVLLLTTFQEYFGLNNCSSSNRLDQAMQVTETLGMTHCCLNPVIYAFVGEKFRNYLSVFFRKHIVKRFCKHCSIFQQVNPDRVSSVYTRSTGEQEVSTGL
UniProt	O08556
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL1795146
IUPHAR	N/A
DrugBank	N/A

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	CS-0008289 HY-17450 PG16 antibody-aplaviroc conjugate 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]- GSK873140 mAB PG16-apl conjugate Trastuzumab antibody conjugated with aplaviroc 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 CHEMBL1255794 GW-873140 ONO 4128 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 D0G6SZ mAb 2G12-apl conjugate PG9-apl conjugate 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 CD4-IgG-apl conjugate GTPL805 mAB PG9-aplaviroc conjugate Trastuzumab-aplaviroc 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 CHEMBL1668019 GW873140 ONO-4128 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)- DTXSID6047317 mAB b12-apl conjugate SCHEMBL4577096 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 GW 873140 NCGC00247933-01 UNII-98B425P30V 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 [ 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	30000.0 nM	PMID21658961	BindingDB

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