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	CHEMBL66241
Molecular formula	C14H19NO2
IUPAC name	(4S,6R)-9-methoxy-N,N-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine
Molecular weight	233.311
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	2.2
Synonyms	((2aS,4R)-6-Methoxy-2a,3,4,5-tetrahydro-2H-naphtho[1,8-bc]furan-4-yl)-dimethyl-amine BDBM50064707 (2aS)-N,N-Dimethyl-6-methoxy-2aalpha,3,4,5-tetrahydro-2H-naphtho[1,8-bc]furan-4beta-amine
Inchi Key	NRQKPYBPFDFAAT-NXEZZACHSA-N
Inchi ID	InChI=1S/C14H19NO2/c1-15(2)10-6-9-8-17-13-5-4-12(16-3)11(7-10)14(9)13/h4-5,9-10H,6-8H2,1-3H3/t9-,10-/m1/s1
PubChem CID	10776012
ChEMBL	CHEMBL66241
IUPHAR	N/A
BindingDB	50064707
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
230359	5-hydroxytryptamine receptor 1A	P19327	Htr1a	Rattus norvegicus (Rat)	422
230361	5-hydroxytryptamine receptor 2A	P14842	Htr2a	Rattus norvegicus (Rat)	471
230362	Muscarinic acetylcholine receptor M1	P12657	Chrm1	Mus musculus (Mouse)	460
230363	Muscarinic acetylcholine receptor M2	P10980	Chrm2	Rattus norvegicus (Rat)	466
230358	Muscarinic acetylcholine receptor M3	P08483	Chrm3	Rattus norvegicus (Rat)	589
230360	Muscarinic acetylcholine receptor M4	P08485	Chrm4	Rattus norvegicus (Rat)	478
230357	Muscarinic acetylcholine receptor M5	P08911	Chrm5	Rattus norvegicus (Rat)	531

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