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	CHEMBL56349
Molecular formula	C26H21NO6
IUPAC name	2-[4-(1,3-benzodioxol-5-yl)-1-[(2-methoxyphenyl)methyl]-2-oxoquinolin-3-yl]acetic acid
Molecular weight	443.455
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	3.4
Synonyms	BDBM50289736 L016184 SCHEMBL6314927 [4-Benzo[1,3]dioxol-5-yl-1-(2-methoxy-benzyl)-2-oxo-1,2-dihydro-quinolin-3-yl]-acetic acid
Inchi Key	AKHRQANJSKGZGG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C26H21NO6/c1-31-21-9-5-2-6-17(21)14-27-20-8-4-3-7-18(20)25(19(26(27)30)13-24(28)29)16-10-11-22-23(12-16)33-15-32-22/h2-12H,13-15H2,1H3,(H,28,29)
PubChem CID	18936180
ChEMBL	CHEMBL56349
IUPHAR	N/A
BindingDB	50289736
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
7556	Endothelin receptor type B	P24530	EDNRB	Homo sapiens (Human)	442
7555	Endothelin-1 receptor	P26684	Ednra	Rattus norvegicus (Rat)	426

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