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 5
Species	Mus musculus (Mouse)
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	MDFQGSVPTYSYDIDYGMSAPCQKINVKQIAAQLLPPLYSLVFIFGFVGNMMVFLILISCKKLKSVTDIYLLNLAISDLLFLLTLPFWAHYAANEWVFGNIMCKVFTGLYHIGYFGGIFFIILLTIDRYLAIVHAVFALKVRTVNFGVITSVVTWAVAVFASLPEIIFTRSQKEGFHYTCSPHFPHTQYHFWKSFQTLKMVILSLILPLLVMVICYSGILHTLFRCRNEKKRHRAVRLIFAIMIVYFLFWTPYNIVLLLTTFQEFFGLNNCSSSNRLDQAMQATETLGMTHCCLNPVIYAFVGEKFRSYLSVFFRKHMVKRFCKRCSIFQQDNPDRASSVYTRSTGEHEVSTGL
UniProt	P51682
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	CHEMBL3676
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	CHEMBL106558
Molecular formula	C29H40N4O5S
IUPAC name	(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(Z)-N-ethoxy-C-(4-methylsulfonylphenyl)carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone
Molecular weight	556.722
Hydrogen bond acceptor	7
Hydrogen bond donor	0
XlogP	2.9
Synonyms	(2,4-Dimethyl-1-oxy-pyridin-3-yl)-{4-[ethoxyimino-(4-methanesulfonyl-phenyl)-methyl]-4''-methyl-[1,4'']bipiperidinyl-1''-yl}-methanone BDBM50115537 Pyridine, 3-[[4-[(Z)-(ethoxyimino)[4-(methylsulfonyl)phenyl]methyl]-4'-methyl[1,4'-bipiperidin]-1'-yl]carbonyl]-2,4-dimethyl-, 1-oxide (2,4-dimethyl-1-oxido-pyridin-1-ium-3-yl)-[4-[4-[(Z)-N-ethoxy-C-(4-methylsulfonylphenyl)carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]methanone
Inchi Key	XUKFFCVBZPYDCD-KDJFERLWSA-N
Inchi ID	InChI=1S/C29H40N4O5S/c1-6-38-30-27(23-7-9-25(10-8-23)39(5,36)37)24-12-16-32(17-13-24)29(4)14-19-31(20-15-29)28(34)26-21(2)11-18-33(35)22(26)3/h7-11,18,24H,6,12-17,19-20H2,1-5H3/b30-27+
PubChem CID	9579332
ChEMBL	CHEMBL106558
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Ki	20.0 nM	PMID12086500	ChEMBL

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