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	CHEMBL3290718
Molecular formula	C26H21BrClN3O3
IUPAC name	[4-[(2-bromo-6-chloro-3-methyl-1-benzofuran-5-yl)oxy]pyridin-3-yl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone
Molecular weight	538.826
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	6.3
Synonyms	SCHEMBL15933833 BDBM50019491
Inchi Key	MXKPEBZFAPYPGB-UHFFFAOYSA-N
Inchi ID	InChI=1S/C26H21BrClN3O3/c1-15-17-12-24(19(28)13-23(17)34-25(15)27)33-22-8-9-29-14-18(22)26(32)31-11-10-30(16-6-7-16)20-4-2-3-5-21(20)31/h2-5,8-9,12-14,16H,6-7,10-11H2,1H3
PubChem CID	77846087
ChEMBL	CHEMBL3290718
IUPHAR	N/A
BindingDB	50019491
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
216592	G-protein coupled bile acid receptor 1	Q8TDU6	GPBAR1	Homo sapiens (Human)	330
216593	G-protein coupled bile acid receptor 1	Q80SS6	Gpbar1	Mus musculus (Mouse)	329

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