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	CHEMBL2348219
Molecular formula	C25H35N3O6
IUPAC name	1-[2-[[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]-3-(4-hydroxyphenyl)urea
Molecular weight	473.57
Hydrogen bond acceptor	7
Hydrogen bond donor	5
XlogP	2.3
Synonyms	BDBM50432705
Inchi Key	AEISDSYQXOEKFX-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H35N3O6/c29-20-7-5-19(6-8-20)28-25(31)27-14-13-26-17-21(30)18-34-24-11-9-23(10-12-24)33-16-15-32-22-3-1-2-4-22/h5-12,21-22,26,29-30H,1-4,13-18H2,(H2,27,28,31)
PubChem CID	56597179
ChEMBL	CHEMBL2348219
IUPHAR	N/A
BindingDB	50432705
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
3508	Beta-1 adrenergic receptor	P08588	ADRB1	Homo sapiens (Human)	477
3507	Beta-2 adrenergic receptor	P07550	ADRB2	Homo sapiens (Human)	413
3506	Beta-3 adrenergic receptor	P13945	ADRB3	Homo sapiens (Human)	408

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