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	CHEMBL549461
Molecular formula	C19H31NO4S
IUPAC name	7-[(4-butylphenyl)methyl-methylsulfonylamino]heptanoic acid
Molecular weight	369.52
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	4.0
Synonyms	BDBM50293502 LMIHDKFZOCIOPZ-UHFFFAOYSA-N 7-(N-(4-butylbenzyl)methylsulfonamido)heptanoic acid SCHEMBL2396450 7-[(4-butyl-benzyl)-methanesulfonyl-amino]-heptanoic acid
Inchi Key	LMIHDKFZOCIOPZ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H31NO4S/c1-3-4-9-17-11-13-18(14-12-17)16-20(25(2,23)24)15-8-6-5-7-10-19(21)22/h11-14H,3-10,15-16H2,1-2H3,(H,21,22)
PubChem CID	9820676
ChEMBL	CHEMBL549461
IUPHAR	N/A
BindingDB	50293502
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
190961	Prostaglandin E2 receptor EP2 subtype	Q62928	Ptger2	Rattus norvegicus (Rat)	357
190962	Prostaglandin E2 receptor EP4 subtype	P43114	Ptger4	Rattus norvegicus (Rat)	488

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