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	CHEMBL1644005
Molecular formula	C28H28ClN3O4S2
IUPAC name	3-[4-[2-[(2-chlorophenyl)sulfonylcarbamoylamino]ethyl]phenyl]-N,N,5,7-tetramethyl-1-benzothiophene-2-carboxamide
Molecular weight	570.119
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	6.2
Synonyms	BDBM50333726 3-(4-(2-(3-(2-chlorophenylsulfonyl)ureido)ethyl)phenyl)-N,N,5,7-tetramethylbenzo[b]thiophene-2-carboxamide
Inchi Key	BQLWDKQVDJDCRB-UHFFFAOYSA-N
Inchi ID	InChI=1S/C28H28ClN3O4S2/c1-17-15-18(2)25-21(16-17)24(26(37-25)27(33)32(3)4)20-11-9-19(10-12-20)13-14-30-28(34)31-38(35,36)23-8-6-5-7-22(23)29/h5-12,15-16H,13-14H2,1-4H3,(H2,30,31,34)
PubChem CID	53323177
ChEMBL	CHEMBL1644005
IUPHAR	N/A
BindingDB	50333726
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

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
30440	Prostaglandin E2 receptor EP4 subtype	P35408	PTGER4	Homo sapiens (Human)	488

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