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	CHEMBL343228
Molecular formula	C24H27N5OS
IUPAC name	N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-indole-7-carboxamide
Molecular weight	433.574
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	4.4
Synonyms	BDBM50054706 N-[4-[4-(1,2-Benzisothiazol-3-yl)piperazino]butyl]-1H-indole-7-carboxamide 1H-Indole-7-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide SCHEMBL9289771
Inchi Key	WPFSGXCJMOESPT-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H27N5OS/c30-24(20-8-5-6-18-10-12-25-22(18)20)26-11-3-4-13-28-14-16-29(17-15-28)23-19-7-1-2-9-21(19)31-27-23/h1-2,5-10,12,25H,3-4,11,13-17H2,(H,26,30)
PubChem CID	11797049
ChEMBL	CHEMBL343228
IUPHAR	N/A
BindingDB	50054706
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
378988	5-hydroxytryptamine receptor 1A	Q64264	Htr1a	Mus musculus (Mouse)	421
378989	D(2) dopamine receptor	P61168	Drd2	Mus musculus (Mouse)	444

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