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	CHEMBL3298325
Molecular formula	C33H34N4O4
IUPAC name	5-[(1R)-2-[2-[4-[3-[3-(aminomethyl)phenyl]-4-methoxyanilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
Molecular weight	550.659
Hydrogen bond acceptor	7
Hydrogen bond donor	6
XlogP	3.7
Synonyms	BDBM50021865 SCHEMBL3841558
Inchi Key	BBKQWNRTHAAOCF-PMERELPUSA-N
Inchi ID	InChI=1S/C33H34N4O4/c1-41-31-13-9-25(18-28(31)23-4-2-3-22(17-23)19-34)36-24-7-5-21(6-8-24)15-16-35-20-30(39)26-10-12-29(38)33-27(26)11-14-32(40)37-33/h2-14,17-18,30,35-36,38-39H,15-16,19-20,34H2,1H3,(H,37,40)/t30-/m0/s1
PubChem CID	11592062
ChEMBL	CHEMBL3298325
IUPHAR	N/A
BindingDB	50021865
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand is heavier than 500 daltons.

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
19569	Beta-1 adrenergic receptor	P08588	ADRB1	Homo sapiens (Human)	477
19570	Beta-2 adrenergic receptor	P07550	ADRB2	Homo sapiens (Human)	413
19571	Beta-3 adrenergic receptor	P13945	ADRB3	Homo sapiens (Human)	408

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