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	CHEMBL13366
Molecular formula	C28H32N4O3
IUPAC name	2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)propan-2-yl]-2-methylpropanamide
Molecular weight	472.589
Hydrogen bond acceptor	4
Hydrogen bond donor	3
XlogP	2.7
Synonyms	1N-[1-(1H-3-indolylmethyl)-2-oxo-2-[1-oxospiro[2,3-dihydro-1H-indene-2,4''-(hexahydropyridine)]-1-yl]-(1R)-ethyl]-2-amino-2-methylpropanamide BDBM50073031
Inchi Key	OXJOOXYKVPLVCS-HSZRJFAPSA-N
Inchi ID	InChI=1S/C28H32N4O3/c1-27(2,29)26(35)31-23(15-19-17-30-22-10-6-5-8-20(19)22)25(34)32-13-11-28(12-14-32)16-18-7-3-4-9-21(18)24(28)33/h3-10,17,23,30H,11-16,29H2,1-2H3,(H,31,35)/t23-/m1/s1
PubChem CID	22867312
ChEMBL	CHEMBL13366
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
252578	Growth hormone secretagogue receptor type 1	O08725	Ghsr	Rattus norvegicus (Rat)	364

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