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	CHEMBL238915
Molecular formula	C21H24ClN3O3S
IUPAC name	2-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
Molecular weight	433.951
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	3.6
Synonyms	2-(4-(4-(4-chlorophenyl)-1-piperazinyl)butyl)-1,2-benzisothiazole-3(2H)-one 1,1-dioxide BDBM50216043
Inchi Key	AEKRAVIJSVJVBT-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H24ClN3O3S/c22-17-7-9-18(10-8-17)24-15-13-23(14-16-24)11-3-4-12-25-21(26)19-5-1-2-6-20(19)29(25,27)28/h1-2,5-10H,3-4,11-16H2
PubChem CID	44436301
ChEMBL	CHEMBL238915
IUPHAR	N/A
BindingDB	50216043
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
3576	D(1B) dopamine receptor	P21918	DRD5	Homo sapiens (Human)	477
3575	D(2) dopamine receptor	P14416	DRD2	Homo sapiens (Human)	443
3574	D(3) dopamine receptor	P35462	DRD3	Homo sapiens (Human)	400

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