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	SMR000033354
Molecular formula	C20H23BrN2O5S
IUPAC name	2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethoxyphenyl)ethanone
Molecular weight	483.377
Hydrogen bond acceptor	7
Hydrogen bond donor	0
XlogP	2.9
Synonyms	regid4246651 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-(2,5-dimethoxyphenyl)ethanone HMS2305D04 AKOS002131632 MLS000863018 CHEMBL1373486 2-{4-[(4-bromophenyl)sulfonyl]piperazin-1-yl}-1-(2,5-dimethoxyphenyl)ethanone MCULE-1854401706 CCG-201213 MolPort-007-952-814 ZINC36227400 EU-0099527 AC1MMMAU MLS000047343 [ Show all ]
Inchi Key	ARGHNUJEERCHEN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H23BrN2O5S/c1-27-16-5-8-20(28-2)18(13-16)19(24)14-22-9-11-23(12-10-22)29(25,26)17-6-3-15(21)4-7-17/h3-8,13H,9-12,14H2,1-2H3
PubChem CID	3240969
ChEMBL	CHEMBL1373486
IUPHAR	N/A
BindingDB	N/A
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
12427	Beta-2 adrenergic receptor	P07550	ADRB2	Homo sapiens (Human)	413
12428	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463

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