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	BDBM40988
Molecular formula	C23H25NO4S2
IUPAC name	2-ethoxyethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
Molecular weight	443.576
Hydrogen bond acceptor	7
Hydrogen bond donor	0
XlogP	2.9
Synonyms	cid_2917230 2-ethoxyethyl 2-methyl-5-oxidanylidene-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate 5-keto-2-methyl-7-(2-thienyl)-4-(3-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid 2-ethoxyethyl ester 2-methyl-5-oxo-7-thiophen-2-yl-4-(3-thiophenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid 2-ethoxyethyl ester
Inchi Key	CCCOBHPOSIIAGP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H25NO4S2/c1-3-27-7-8-28-23(26)20-14(2)24-17-11-16(19-5-4-9-30-19)12-18(25)22(17)21(20)15-6-10-29-13-15/h4-6,9-10,13,16,20-21H,3,7-8,11-12H2,1-2H3
PubChem CID	74712297
ChEMBL	N/A
IUPHAR	N/A
BindingDB	40988
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
38455	Apelin receptor	P35414	APLNR	Homo sapiens (Human)	380

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