Zhang Lab

University of Michigan

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 ●DMFold ●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	CHEMBL3965788
Molecular formula	C24H26N2O5
IUPAC name	ethyl 4-[(4-hydroxy-2-oxo-1-pentylquinoline-3-carbonyl)amino]benzoate
Molecular weight	422.481
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	4.5
Synonyms	AC1MED8E ethyl 4-{[(4-hydroxy-2-oxo-1-pentyl-1,2-dihydro-3-quinolinyl)carbonyl]amino}benzoate BAS 00505160 MolPort-001-731-553 368434-31-5 ZINC100479977 AG-690/11232755 ethyl 4-{[(4-hydroxy-2-oxo-1-pentyl-1,2-dihydroquinolin-3-yl)carbonyl]amino}benzoate BDBM50196076 MolPort-044-565-531 ethyl 4-[(2-hydroxy-4-oxo-1-pentylquinoline-3-carbonyl)amino]benzoate AKOS000624335 MCULE-8992762871 STK075569 [ Show all ]
Inchi Key	FVHLUDQNADQGOY-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H26N2O5/c1-3-5-8-15-26-19-10-7-6-9-18(19)21(27)20(23(26)29)22(28)25-17-13-11-16(12-14-17)24(30)31-4-2/h6-7,9-14,27H,3-5,8,15H2,1-2H3,(H,25,28)
PubChem CID	54676600
ChEMBL	CHEMBL3965788
IUPHAR	N/A
BindingDB	50196076
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
538187	Smoothened homolog	P56726	Smo	Mus musculus (Mouse)	793

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218