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	CHEMBL3808613
Molecular formula	C30H22ClN3O4
IUPAC name	3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-5-methoxy-1H-indole-2-carboxylic acid
Molecular weight	523.973
Hydrogen bond acceptor	5
Hydrogen bond donor	3
XlogP	6.3
Synonyms	BDBM50172337
Inchi Key	NJVMCVNHNUOPCA-BNCZNCEZSA-N
Inchi ID	InChI=1S/C30H22ClN3O4/c1-38-23-11-13-26-25(17-23)24(29(34-26)30(36)37)12-14-28(35)33-22-4-2-3-18(15-22)5-9-21-10-7-19-6-8-20(31)16-27(19)32-21/h2-17,34H,1H3,(H,33,35)(H,36,37)/b9-5+,14-12+
PubChem CID	127043248
ChEMBL	CHEMBL3808613
IUPHAR	N/A
BindingDB	50172337
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
527972	Cysteinyl leukotriene receptor 1	Q9Y271	CYSLTR1	Homo sapiens (Human)	337
527971	Cysteinyl leukotriene receptor 2	Q9NS75	CYSLTR2	Homo sapiens (Human)	346

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