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	CHEMBL1682212
Molecular formula	C28H30N4O4
IUPAC name	1-[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(2-phenylethyl)urea
Molecular weight	486.572
Hydrogen bond acceptor	5
Hydrogen bond donor	6
XlogP	2.6
Synonyms	BDBM50337301 SCHEMBL12878619 1-(3-(2-(2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethylamino)ethyl)phenyl)-3-phenethylurea
Inchi Key	CMOUJJXISYBJJA-UHFFFAOYSA-N
Inchi ID	InChI=1S/C28H30N4O4/c33-24-11-9-22(23-10-12-26(35)32-27(23)24)25(34)18-29-15-13-20-7-4-8-21(17-20)31-28(36)30-16-14-19-5-2-1-3-6-19/h1-12,17,25,29,33-34H,13-16,18H2,(H,32,35)(H2,30,31,36)
PubChem CID	44237615
ChEMBL	CHEMBL1682212
IUPHAR	N/A
BindingDB	50337301
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor.

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
45548	Beta-1 adrenergic receptor	P18090	Adrb1	Rattus norvegicus (Rat)	466
45547	Beta-2 adrenergic receptor	Q8K4Z4	Adrb2	Cavia porcellus (Guinea pig)	418

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