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	SCHEMBL14061520
Molecular formula	C20H23N3O3
IUPAC name	1-(2,3-dihydroindol-1-yl)-2-[(2R)-2-(pyridin-3-yloxymethyl)morpholin-4-yl]ethanone
Molecular weight	353.422
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	1.7
Synonyms	XYHRHHHLNLGIRG-GOSISDBHSA-N (R)-1-(Indolin-1-yl)-2-(2-((pyridin-3-yloxy)methyl)morpholino)ethanone US9079895, 20r BDBM186928
Inchi Key	XYHRHHHLNLGIRG-GOSISDBHSA-N
Inchi ID	InChI=1S/C20H23N3O3/c24-20(23-9-7-16-4-1-2-6-19(16)23)14-22-10-11-25-18(13-22)15-26-17-5-3-8-21-12-17/h1-6,8,12,18H,7,9-11,13-15H2/t18-/m1/s1
PubChem CID	71062530
ChEMBL	N/A
IUPHAR	N/A
BindingDB	186928
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
569861	5-hydroxytryptamine receptor 2A	P35363	Htr2a	Mus musculus (Mouse)	471
569860	5-hydroxytryptamine receptor 2B	Q02152	Htr2b	Mus musculus (Mouse)	479

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