Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

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.
Go back to previous page.

GPCR

Name	C-C chemokine receptor type 4
Species	Mus musculus (Mouse)
Gene	Ccr4
Synonym	chemokine (C-C motif) receptor 4 CD194 CCR4 CCR-4 CC-CKR-4 CC CKR4 C-C CKR-4 C-C chemokine receptor 4 ChemR13 [ Show all ]
Disease	N/A for non-human GPCRs
Length	360
Amino acid sequence	MNATEVTDTTQDETVYNSYYFYESMPKPCTKEGIKAFGEVFLPPLYSLVFLLGLFGNSVVVLVLFKYKRLKSMTDVYLLNLAISDLLFVLSLPFWGYYAADQWVFGLGLCKIVSWMYLVGFYSGIFFIMLMSIDRYLAIVHAVFSLKARTLTYGVITSLITWSVAVFASLPGLLFSTCYTEHNHTYCKTQYSVNSTTWKVLSSLEINVLGLLIPLGIMLFCYSMIIRTLQHCKNEKKNRAVRMIFAVVVLFLGFWTPYNVVLFLETLVELEVLQDCTLERYLDYAIQATETLAFIHCCLNPVIYFFLGEKFRKYITQLFRTCRGPLVLCKHCDFLQVYSADMSSSSYTQSTVDHDFRDAL
UniProt	P51680
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	CHEMBL5410
IUPHAR	61
DrugBank	N/A

Ligand

Name	CHEMBL495736
Molecular formula	C28H36ClN5O3
IUPAC name	[1-[1-[4-[(4-chlorophenyl)methylamino]-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]piperidin-3-yl]methanol
Molecular weight	526.078
Hydrogen bond acceptor	8
Hydrogen bond donor	2
XlogP	5.0
Synonyms	BDBM50265748 (1''-{4-[(4-Chlorobenzyl)amino]-6,7-dimethoxyquinazolin-2-yl}-1,4''-bipiperidin-3-yl)methanol
Inchi Key	JUTQNVZXCFFRSI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C28H36ClN5O3/c1-36-25-14-23-24(15-26(25)37-2)31-28(32-27(23)30-16-19-5-7-21(29)8-6-19)33-12-9-22(10-13-33)34-11-3-4-20(17-34)18-35/h5-8,14-15,20,22,35H,3-4,9-13,16-18H2,1-2H3,(H,30,31,32)
PubChem CID	44581102
ChEMBL	CHEMBL495736
IUPHAR	N/A
BindingDB	50265748
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	140.0 nM	PMID19081254	BindingDB,ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417