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	CHEMBL371352
Molecular formula	C20H23NO
IUPAC name	N,N-dimethyl-1-[(2S,4R)-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl]methanamine
Molecular weight	293.41
Hydrogen bond acceptor	2
Hydrogen bond donor	0
XlogP	3.6
Synonyms	Dimethyl-(11-methyl-3,3a,8,12b-tetrahydro-2H-1-oxa-dibenzo[e,h]azulen-2-ylmethyl)-amine BDBM50162956
Inchi Key	ACTVOFFLDWZANE-ZNCRQWOUSA-N
Inchi ID	InChI=1S/C20H23NO/c1-21(2)13-16-12-19-17-9-5-3-7-14(17)11-15-8-4-6-10-18(15)20(19)22-16/h3-10,16,19-20H,11-13H2,1-2H3/t16-,19?,20-/m1/s1
PubChem CID	44401612
ChEMBL	N/A
IUPHAR	N/A
BindingDB	50162956
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
1924	5-hydroxytryptamine receptor 2A	P28223	HTR2A	Homo sapiens (Human)	471
1919	5-hydroxytryptamine receptor 2C	P28335	HTR2C	Homo sapiens (Human)	458
1921	5-hydroxytryptamine receptor 7	P34969	HTR7	Homo sapiens (Human)	479
1922	Alpha-2A adrenergic receptor	P08913	ADRA2A	Homo sapiens (Human)	450
1926	Alpha-2C adrenergic receptor	P18825	ADRA2C	Homo sapiens (Human)	462
1923	D(1A) dopamine receptor	P21728	DRD1	Homo sapiens (Human)	446
1925	D(2) dopamine receptor	P14416	DRD2	Homo sapiens (Human)	443
1927	D(3) dopamine receptor	P35462	DRD3	Homo sapiens (Human)	400
1920	Histamine H1 receptor	P35367	HRH1	Homo sapiens (Human)	487

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