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 2
Species	Mus musculus (Mouse)
Gene	Ccr2
Synonym	JE/FIC receptor CKR2 chemokine receptor CCR2 chemokine (C-C motif) receptor 2 CD192 CCR2B CCR2A CCR2 CCR-2 CC-CKR-2 CC CKR2 C-C CKR-2 MCP-1 receptor [ Show all ]
Disease	N/A for non-human GPCRs
Length	373
Amino acid sequence	MEDNNMLPQFIHGILSTSHSLFTRSIQELDEGATTPYDYDDGEPCHKTSVKQIGAWILPPLYSLVFIFGFVGNMLVIIILIGCKKLKSMTDIYLLNLAISDLLFLLTLPFWAHYAANEWVFGNIMCKVFTGLYHIGYFGGIFFIILLTIDRYLAIVHAVFALKARTVTFGVITSVVTWVVAVFASLPGIIFTKSKQDDHHYTCGPYFTQLWKNFQTIMRNILSLILPLLVMVICYSGILHTLFRCRNEKKRHRAVRLIFAIMIVYFLFWTPYNIVLFLTTFQESLGMSNCVIDKHLDQAMQVTETLGMTHCCINPVIYAFVGEKFRRYLSIFFRKHIAKRLCKQCPVFYRETADRVSSTFTPSTGEQEVSVGL
UniProt	P51683
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	CHEMBL5412
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	CHEMBL3589844
Molecular formula	C26H30F4N2O3
IUPAC name	N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
Molecular weight	494.531
Hydrogen bond acceptor	8
Hydrogen bond donor	1
XlogP	4.0
Synonyms	BDBM50097885
Inchi Key	XMQLWLWSABJNMF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C26H30F4N2O3/c1-34-22-4-5-23-19(15-22)6-12-35-25(23)7-10-32(11-8-25)9-2-3-24(33)31-17-18-13-20(26(28,29)30)16-21(27)14-18/h4-5,13-16H,2-3,6-12,17H2,1H3,(H,31,33)
PubChem CID	122181149
ChEMBL	CHEMBL3589844
IUPHAR	N/A
BindingDB	50097885
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	<30000.0 nM	PMID25766632	BindingDB,ChEMBL

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