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	SMR000160396
Molecular formula	C21H18ClN3S2
IUPAC name	2-[(4-chlorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
Molecular weight	411.966
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	4.8
Synonyms	HMS2436F18 ST51023023 2-{[(4-chlorophenyl)methyl]sulfanyl}-6-methyl-4-(thiophen-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile AKOS003598178 MLS-0315947.0001 2-[(4-chlorobenzyl)sulfanyl]-6-methyl-4-(2-thienyl)-5,6,7,8-tetrahydro[1,6]naphthyridine-3-carbonitrile CHEMBL1359342 2-[(4-chlorophenyl)methylthio]-6-methyl-4-(2-thienyl)-5,6,7,8-tetrahydropyridi no[3,2-c]pyridine-3-carbonitrile 387831-24-5 KS-00003S2V ZINC19597392 BDBM70650 MLS000545076 2-[(4-chlorobenzyl)thio]-6-methyl-4-(2-thienyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile cid_1201889 SS-0689 2-[(4-chlorophenyl)methylthio]-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile MCULE-1666518422 MolPort-002-888-419 2-[(4-chlorophenyl)methylsulfanyl]-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile [ Show all ]
Inchi Key	DARZRPCNHBRTOT-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H18ClN3S2/c1-25-9-8-18-17(12-25)20(19-3-2-10-26-19)16(11-23)21(24-18)27-13-14-4-6-15(22)7-5-14/h2-7,10H,8-9,12-13H2,1H3
PubChem CID	1201889
ChEMBL	CHEMBL1359342
IUPHAR	N/A
BindingDB	70650
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	26323.0 nM	PubChem BioAssay data set	ChEMBL

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