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	CHEMBL3628735
Molecular formula	C21H27BrN4O
IUPAC name	4-(4-bromo-2-methylphenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one
Molecular weight	431.378
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	5.0
Synonyms	BDBM50128779 SCHEMBL9980717
Inchi Key	SFDGNUDKIIUTOR-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H27BrN4O/c1-5-7-10-25(6-2)18-12-15(4)23-21-20(18)24-19(27)13-26(21)17-9-8-16(22)11-14(17)3/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,24,27)
PubChem CID	46872038
ChEMBL	CHEMBL3628735
IUPHAR	N/A
BindingDB	50128779
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
501554	Corticotropin-releasing factor receptor 1	P34998	CRHR1	Homo sapiens (Human)	444
501555	Corticotropin-releasing factor receptor 2	Q13324	CRHR2	Homo sapiens (Human)	411

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