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	CHEMBL61835
Molecular formula	C13H11FN2O4S
IUPAC name	N-(4-fluorophenyl)-6-methylsulfonyl-1-oxidopyridin-1-ium-3-carboxamide
Molecular weight	310.299
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	0.4
Synonyms	BDBM50102219 N-(4-Fluoro-phenyl)-6-methanesulfonyl-1-oxy-nicotinamide 2-(Methylsulfonyl)-5-(4-fluorophenylaminocarbonyl)pyridine 1-oxide SCHEMBL3220205
Inchi Key	OKQZOGAYHQQAJX-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H11FN2O4S/c1-21(19,20)12-7-2-9(8-16(12)18)13(17)15-11-5-3-10(14)4-6-11/h2-8H,1H3,(H,15,17)
PubChem CID	9883149
ChEMBL	CHEMBL61835
IUPHAR	N/A
BindingDB	50102219
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
243833	C-X-C chemokine receptor type 1	P25024	CXCR1	Homo sapiens (Human)	350
243831	C-X-C chemokine receptor type 2	P25025	CXCR2	Homo sapiens (Human)	360
243836	Calcitonin receptor	P30988	CALCR	Homo sapiens (Human)	508
243835	Endothelin receptor type B	P24530	EDNRB	Homo sapiens (Human)	442
243834	Gastrin/cholecystokinin type B receptor	P32239	CCKBR	Homo sapiens (Human)	447
243832	Neuropeptide Y receptor type 1	P25929	NPY1R	Homo sapiens (Human)	384

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