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-X-C chemokine receptor type 5
Species	Homo sapiens (Human)
Gene	CXCR5
Synonym	BLR-1 NLR neurolymphatic receptor Monocyte-derived receptor 15 MDR15 MDR-15 Gpcr6 CXCR5 CXCR-5 CXC-R5 CD185 Burkitt lymphoma receptor 1 [ Show all ]
Disease	Systemic lupus erythematosus
Length	372
Amino acid sequence	MNYPLTLEMDLENLEDLFWELDRLDNYNDTSLVENHLCPATEGPLMASFKAVFVPVAYSLIFLLGVIGNVLVLVILERHRQTRSSTETFLFHLAVADLLLVFILPFAVAEGSVGWVLGTFLCKTVIALHKVNFYCSSLLLACIAVDRYLAIVHAVHAYRHRRLLSIHITCGTIWLVGFLLALPEILFAKVSQGHHNNSLPRCTFSQENQAETHAWFTSRFLYHVAGFLLPMLVMGWCYVGVVHRLRQAQRRPQRQKAVRVAILVTSIFFLCWSPYHIVIFLDTLARLKAVDNTCKLNGSLPVAITMCEFLGLAHCCLNPMLYTFAGVKFRSDLSRLLTKLGCTGPASLCQLFPSWRRSSLSESENATSLTTF
UniProt	P32302
Protein Data Bank	N/A
GPCR-HGmod model	P32302
3D structure model	This predicted structure model is from GPCR-EXP P32302.
BioLiP	N/A
Therapeutic Target Database	T09528
ChEMBL	CHEMBL1075315
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	MLS000559003
Molecular formula	C22H22N6O
IUPAC name	1-(3-methoxypropyl)-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-2-amine
Molecular weight	386.459
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	2.4
Synonyms	MCULE-5278361519 883964-88-3 BDBM52304 MolPort-002-641-344 1-(3-Methoxy-propyl)-3-(1-methyl-1H-benzoimidazol-2-yl)-1H-pyrrolo[2,3-b]quinoxalin-2-ylamine cid_4889526 ZINC17440280 1-(3-methoxypropyl)-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-2-amine AC1NKK88 MLS-0074980.0001 SMR000149319 1-(3-methoxypropyl)-3-(1-methyl-1H-benzimidazol-2-yl)-1H-pyrrolo[2,3-b]quinoxalin-2-amine HMS2450M08 [1-(3-methoxypropyl)-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-2-yl]amine AKOS005531669 CHEMBL1524932 STK713805 1-(3-methoxypropyl)-3-(1-methyl-2-benzimidazolyl)-2-pyrrolo[3,2-b]quinoxalinamine [ Show all ]
Inchi Key	QXNGSBMMEOFHHP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H22N6O/c1-27-17-11-6-5-10-16(17)26-21(27)18-19-22(28(20(18)23)12-7-13-29-2)25-15-9-4-3-8-14(15)24-19/h3-6,8-11H,7,12-13,23H2,1-2H3
PubChem CID	4889526
ChEMBL	CHEMBL1524932
IUPHAR	N/A
BindingDB	52304
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	16122.0 nM	PubChem BioAssay data set	ChEMBL

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