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	CHEMBL549870
Molecular formula	C22H29NO4S
IUPAC name	3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid
Molecular weight	403.537
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	4.1
Synonyms	BDBM50293490 3-(3-((N-(4-butylbenzyl)methylsulfonamido)methyl)phenyl)propanoic acid
Inchi Key	WMJQFJNBLGORJF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H29NO4S/c1-3-4-6-18-9-11-20(12-10-18)16-23(28(2,26)27)17-21-8-5-7-19(15-21)13-14-22(24)25/h5,7-12,15H,3-4,6,13-14,16-17H2,1-2H3,(H,24,25)
PubChem CID	45271237
ChEMBL	CHEMBL549870
IUPHAR	N/A
BindingDB	50293490
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
376973	Prostaglandin E2 receptor EP2 subtype	Q62928	Ptger2	Rattus norvegicus (Rat)	357
376972	Prostaglandin E2 receptor EP4 subtype	P43114	Ptger4	Rattus norvegicus (Rat)	488

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