Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred ●TCRfinder

●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 ●DeepMSA2 ●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	Sibenadet
Molecular formula	C22H28N2O5S2
IUPAC name	4-hydroxy-7-[2-[2-[3-(2-phenylethoxy)propylsulfonyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
Molecular weight	464.595
Hydrogen bond acceptor	7
Hydrogen bond donor	3
XlogP	2.7
Synonyms	L001485 154189-40-9 AR-C 68397 SCHEMBL48983 4-hydroxy-7-[2-[2-(3-phenethyloxypropylsulfonyl)ethylamino]ethyl]-3H-1,3-benzothiazol-2-one BDBM50128690 UNII-N32934RHGW DTXSID50165552 N32934RHGW 2(3H)-Benzothiazolone, 4-hydroxy-7-(2-((2-((3-(2-phenylethoxy)propyl)sulfonyl)ethyl)amino)ethyl)- AR-C 68397XX 4-Hydroxy-7-[2-[[2-[[3-(2-phenylethoxy)propyl]sulfonyl]ethyl]amino]ethyl]-2(3H)-benzothiazolone FT-0674579 ZINC36268680 AC1L4DOB SB-07499 4-Hydroxy-7-(2-((2-((3-(2-phenylethoxy)propyl)sulfonyl)ethyl)amino)ethyl)-1,3-benzothiazol-2(3H)-one ARC-68397 Sibenadet [INN:BAN] 4-Hydroxy-7-{2-[2-(3-phenethyloxy-propane-1-sulfonyl)-ethylamino]-ethyl}-3H-benzothiazol-2-one CHEMBL82663 [ Show all ]
Inchi Key	DBCKRBGYGMVSTI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H28N2O5S2/c25-19-8-7-18(21-20(19)24-22(26)30-21)9-11-23-12-16-31(27,28)15-4-13-29-14-10-17-5-2-1-3-6-17/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)
PubChem CID	183812
ChEMBL	CHEMBL82663
IUPHAR	N/A
BindingDB	50128690
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
55525	Beta-1 adrenergic receptor	P08588	ADRB1	Homo sapiens (Human)	477
55522	Beta-2 adrenergic receptor	P07550	ADRB2	Homo sapiens (Human)	413
55523	Beta-2 adrenergic receptor	Q8K4Z4	Adrb2	Cavia porcellus (Guinea pig)	418
55524	D(2) dopamine receptor	P14416	DRD2	Homo sapiens (Human)	443

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