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	CHEMBL50834
Molecular formula	C16H22N6
IUPAC name	2-[5-[(1-ethyltetrazol-5-yl)methyl]-1H-indol-3-yl]-N,N-dimethylethanamine
Molecular weight	298.394
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	2.2
Synonyms	SCHEMBL8784123 BDBM50407351 N,N-Dimethyl-5-[(1-ethyl-1H-tetrazol-5-yl)methyl]-1H-indole-3-(ethanamine)
Inchi Key	CJBANWVQVZIEGT-UHFFFAOYSA-N
Inchi ID	InChI=1S/C16H22N6/c1-4-22-16(18-19-20-22)10-12-5-6-15-14(9-12)13(11-17-15)7-8-21(2)3/h5-6,9,11,17H,4,7-8,10H2,1-3H3
PubChem CID	10108730
ChEMBL	CHEMBL50834
IUPHAR	N/A
BindingDB	50407351
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
43168	5-hydroxytryptamine receptor 1A	P08908	HTR1A	Homo sapiens (Human)	422
43166	5-hydroxytryptamine receptor 1D	P79400	HTR1D	Sus scrofa (Pig)	291
43165	5-hydroxytryptamine receptor 2A	P14842	Htr2a	Rattus norvegicus (Rat)	471
43167	5-hydroxytryptamine receptor 2C	P28335	HTR2C	Homo sapiens (Human)	458

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