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	CHEMBL321963
Molecular formula	C18H28N4O2S
IUPAC name	2-[5-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-1H-indol-3-yl]-N,N-dimethylethanamine
Molecular weight	364.508
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	1.9
Synonyms	SCHEMBL8806320 2-[2-[3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl]ethyl]-5-ethyl-1,2,5-thiadiazolidine 1,1-dioxide BDBM50422019
Inchi Key	MWQAQKCJKACPMW-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H28N4O2S/c1-4-21-11-12-22(25(21,23)24)10-7-15-5-6-18-17(13-15)16(14-19-18)8-9-20(2)3/h5-6,13-14,19H,4,7-12H2,1-3H3
PubChem CID	10021702
ChEMBL	CHEMBL321963
IUPHAR	N/A
BindingDB	50422019
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
216088	5-hydroxytryptamine receptor 1D	P79400	HTR1D	Sus scrofa (Pig)	291
216087	5-hydroxytryptamine receptor 2A	P14842	Htr2a	Rattus norvegicus (Rat)	471
216089	5-hydroxytryptamine receptor 5A	P47898	HTR5A	Homo sapiens (Human)	357

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