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	CHEMBL300209
Molecular formula	C14H18N6
IUPAC name	N,N-dimethyl-2-[5-(2H-tetrazol-5-ylmethyl)-1H-indol-3-yl]ethanamine
Molecular weight	270.34
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	1.5
Synonyms	SCHEMBL8785561 BDBM50407352 N,N-Dimethyl-5-(1H-tetrazol-5-ylmethyl)-1H-indole-3-(ethanamine)
Inchi Key	LMSNSIQAWQSERP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H18N6/c1-20(2)6-5-11-9-15-13-4-3-10(7-12(11)13)8-14-16-18-19-17-14/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,17,18,19)
PubChem CID	10061694
ChEMBL	CHEMBL300209
IUPHAR	N/A
BindingDB	50407352
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
191238	5-hydroxytryptamine receptor 1A	P08908	HTR1A	Homo sapiens (Human)	422
191240	5-hydroxytryptamine receptor 1D	P79400	HTR1D	Sus scrofa (Pig)	291
191241	5-hydroxytryptamine receptor 2A	P14842	Htr2a	Rattus norvegicus (Rat)	471
191239	5-hydroxytryptamine receptor 2C	P28335	HTR2C	Homo sapiens (Human)	458

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