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	5-HT4 antagonist 1
Molecular formula	C23H36N4O5S
IUPAC name	N-[[1-[3-(4-methylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
Molecular weight	480.624
Hydrogen bond acceptor	8
Hydrogen bond donor	1
XlogP	1.2
Synonyms	SCHEMBL7952197 2,3-Dihydro-benzo[1,4]dioxine-5-carboxylic acid {1-[3-(4-methyl-piperazine-1-sulfonyl)-propyl]-piperidin-4-ylmethyl}-amide HY-100170 CHEMBL180632 261766-73-8 L019596 BDBM50162859 CS-0018166 [ Show all ]
Inchi Key	AUXZCLHKLUWDDZ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H36N4O5S/c1-25-11-13-27(14-12-25)33(29,30)17-3-8-26-9-6-19(7-10-26)18-24-23(28)20-4-2-5-21-22(20)32-16-15-31-21/h2,4-5,19H,3,6-18H2,1H3,(H,24,28)
PubChem CID	9869791
ChEMBL	CHEMBL180632
IUPHAR	N/A
BindingDB	50162859
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
15052	5-hydroxytryptamine receptor 4	Q13639	HTR4	Homo sapiens (Human)	388
15054	5-hydroxytryptamine receptor 4	Q62758	Htr4	Rattus norvegicus (Rat)	406
15053	Histamine H1 receptor	P31390	Hrh1	Rattus norvegicus (Rat)	486

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