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	CHEMBL491930
Molecular formula	C23H20N4O3
IUPAC name	3-oxo-N-(5-phenylpyrazin-2-yl)spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide
Molecular weight	400.438
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	2.4
Synonyms	BDBM50249869 SPIRO[ISOBENZOFURAN-1(3H),4'-PIPERIDINE]-1'-CARBOXAMIDE, 3-OXO-N-(5-PHENYL-2-PYRAZINYL)- 3-oxo-N-(5-phenyl-2-pyrazinyl)-spiro[isobenzofuran-1(3H),4'-piperidine]-1'-carboxamide CTK4G9387 328233-00-7 N-(5-Phenylpyrazine-2-yl)-3'-oxospiro[piperidine-4,1'(3'H)-isobenzofuran]-1-carboxamide 3-oxo-N-(5-phenyl-2-pyrazinyl)spiro[isobenzofuran-1(3H),4'-piperidine]-1'-carboxamide DTXSID70432415 SCHEMBL918154 3-oxo-N-(5-phenylpyrazin-2-yl)-3H-spiro[isobenzofuran-1,4''-piperidine]-1''-carboxamide MKVJQAZEXGSAIT-UHFFFAOYSA-N [ Show all ]
Inchi Key	MKVJQAZEXGSAIT-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H20N4O3/c28-21-17-8-4-5-9-18(17)23(30-21)10-12-27(13-11-23)22(29)26-20-15-24-19(14-25-20)16-6-2-1-3-7-16/h1-9,14-15H,10-13H2,(H,25,26,29)
PubChem CID	9887225
ChEMBL	CHEMBL491930
IUPHAR	N/A
BindingDB	50249869
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
207961	Neuropeptide Y receptor type 1	P25929	NPY1R	Homo sapiens (Human)	384
207963	Neuropeptide Y receptor type 2	P49146	NPY2R	Homo sapiens (Human)	381
207962	Neuropeptide Y receptor type 4	P50391	NPY4R	Homo sapiens (Human)	375
207960	Neuropeptide Y receptor type 5	Q15761	NPY5R	Homo sapiens (Human)	445
207964	Neuropeptide Y receptor type 5	O70342	Npy5r	Mus musculus (Mouse)	466
207965	Neuropeptide Y receptor type 5	Q63634	Npy5r	Rattus norvegicus (Rat)	445

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