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	SMR000145689
Molecular formula	C23H15N3O5
IUPAC name	4-hydroxy-N-[2-hydroxy-1-(3-oxo-1H-2-benzofuran-1-yl)indol-3-yl]iminobenzamide
Molecular weight	413.389
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	4.6
Synonyms	4-Hydroxy-benzoic acid [2-oxo-1-(3-oxo-1,3-dihydro-isobenzofuran-1-yl)-1,2-dihydro-indol-(3Z)-ylidene]-hydrazide HMS2191O18 AC1OB46V MolPort-002-642-987 4-hydroxy-N'-[(3Z)-2-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-1,2-dihydro-3H-indol-3-ylidene]benzohydrazide MCULE-3138225909 AKOS005695397 1164556-20-0 CHEMBL1584694 4-hydroxy-N-[[2-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)indol-3-ylidene]amino]benzamide MLS000551764 CHEBI:121462 STL041784 [ Show all ]
Inchi Key	AATPPZVLYNXMFT-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H15N3O5/c27-14-11-9-13(10-12-14)20(28)25-24-19-17-7-3-4-8-18(17)26(21(19)29)22-15-5-1-2-6-16(15)23(30)31-22/h1-12,22,27,29H
PubChem CID	4891265
ChEMBL	CHEMBL1584694
IUPHAR	N/A
BindingDB	N/A
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
557321	Neuropeptide S receptor	Q6W5P4	NPSR1	Homo sapiens (Human)	371

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