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	CHEMBL514280
Molecular formula	C24H29NO2
IUPAC name	N-[2-[(1R,3R)-7-methoxy-3-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]cyclobutanecarboxamide
Molecular weight	363.501
Hydrogen bond acceptor	2
Hydrogen bond donor	1
XlogP	4.9
Synonyms	BDBM50266354 N-(2-((1R,3R)-7-methoxy-3-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl)cyclobutanecarboxamide (1R)-1beta-[2-(Cyclobutylcarbonylamino)ethyl]-3beta-phenyl-7-methoxytetralin
Inchi Key	CHNMYFQAXCNAFN-SFTDATJTSA-N
Inchi ID	InChI=1S/C24H29NO2/c1-27-22-11-10-19-14-21(17-6-3-2-4-7-17)15-20(23(19)16-22)12-13-25-24(26)18-8-5-9-18/h2-4,6-7,10-11,16,18,20-21H,5,8-9,12-15H2,1H3,(H,25,26)/t20-,21-/m0/s1
PubChem CID	10044270
ChEMBL	CHEMBL514280
IUPHAR	N/A
BindingDB	50266354
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
42160	Melatonin receptor type 1A	P48039	MTNR1A	Homo sapiens (Human)	350
42159	Melatonin receptor type 1B	P49286	MTNR1B	Homo sapiens (Human)	362

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