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	CHEMBL225308
Molecular formula	C26H33N5O4
IUPAC name	8-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-N-(4-morpholin-4-ylphenyl)-4-oxo-1H-quinoline-2-carboxamide
Molecular weight	479.581
Hydrogen bond acceptor	8
Hydrogen bond donor	2
XlogP	2.5
Synonyms	SCHEMBL14263968 8-[(2-dimethylamino-ethyl)-methyl-amino]-6-methoxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid(4-morpholin-4-yl-phenyl)amide BDBM50199563
Inchi Key	AFCMDDRJDJOMFB-UHFFFAOYSA-N
Inchi ID	InChI=1S/C26H33N5O4/c1-29(2)9-10-30(3)23-16-20(34-4)15-21-24(32)17-22(28-25(21)23)26(33)27-18-5-7-19(8-6-18)31-11-13-35-14-12-31/h5-8,15-17H,9-14H2,1-4H3,(H,27,33)(H,28,32)
PubChem CID	23533328
ChEMBL	CHEMBL225308
IUPHAR	N/A
BindingDB	50199563
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
4037	5-hydroxytryptamine receptor 1B	P28222	HTR1B	Homo sapiens (Human)	390

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