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:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	CHEMBL62108
Molecular formula	C17H17FN2O4S
IUPAC name	6-cyclopentylsulfonyl-N-(4-fluorophenyl)-1-oxidopyridin-1-ium-3-carboxamide
Molecular weight	364.391
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	1.6
Synonyms	6-Cyclopentanesulfonyl-N-(4-fluoro-phenyl)-1-oxy-nicotinamide 2-(Cyclopentylsulfonyl)-5-(4-fluorophenylaminocarbonyl)pyridine 1-oxide BDBM50102230 SCHEMBL3218385
Inchi Key	SHVNZDOZJFWLCW-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H17FN2O4S/c18-13-6-8-14(9-7-13)19-17(21)12-5-10-16(20(22)11-12)25(23,24)15-3-1-2-4-15/h5-11,15H,1-4H2,(H,19,21)
PubChem CID	21878309
ChEMBL	CHEMBL62108
IUPHAR	N/A
BindingDB	50102230
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
314689	C-X-C chemokine receptor type 1	P25024	CXCR1	Homo sapiens (Human)	350
314690	C-X-C chemokine receptor type 2	P25025	CXCR2	Homo sapiens (Human)	360
314692	Calcitonin receptor	P30988	CALCR	Homo sapiens (Human)	508
314691	Endothelin receptor type B	P24530	EDNRB	Homo sapiens (Human)	442
314693	Gastrin/cholecystokinin type B receptor	P32239	CCKBR	Homo sapiens (Human)	447
314688	Neuropeptide Y receptor type 1	P25929	NPY1R	Homo sapiens (Human)	384

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