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	CHEMBL110730
Molecular formula	C28H37BrN4O3
IUPAC name	3-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
Molecular weight	557.533
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	4.4
Synonyms	BDBM50115532 Pyridine, 3-[[4-[(Z)-(4-bromophenyl)(ethoxyimino)methyl]-4'-methyl[1,4'-bipiperidin]-1'-yl]carbonyl]-2-hydroxy-4,6-dimethyl- 4-[(Z)-(4-Bromophenyl)(ethoxyimino)methyl]-1''-[(2-hydroxy-4,6-dimethyl-3-pyridinyl)carbonyl]-4''-methyl-1,4''-bipiperidine [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2-hydroxy-4,6-dimethyl-3-pyridyl)methanone {4-[(4-Bromo-phenyl)-ethoxyimino-methyl]-4''-methyl-[1,4'']bipiperidinyl-1''-yl}-(2-hydroxy-4,6-dimethyl-pyridin-3-yl)-methanone
Inchi Key	NSNVDTQEDMRJDI-QCKNELIISA-N
Inchi ID	InChI=1S/C28H37BrN4O3/c1-5-36-31-25(21-6-8-23(29)9-7-21)22-10-14-33(15-11-22)28(4)12-16-32(17-13-28)27(35)24-19(2)18-20(3)30-26(24)34/h6-9,18,22H,5,10-17H2,1-4H3,(H,30,34)/b31-25+
PubChem CID	9579321
ChEMBL	CHEMBL110730
IUPHAR	N/A
BindingDB	50115532
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Ki	43.0 nM	PMID12086500	BindingDB,ChEMBL

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