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	MLS001076459
Molecular formula	C20H24N4O3
IUPAC name	9-methoxy-4-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[1,2,4]triazino[4,5-a]indol-1-one
Molecular weight	368.437
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	2.5
Synonyms	C786-2621 MolPort-007-669-849 cid_16011176 ZINC6749795 9-methoxy-4-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxidanylidene-ethyl]-[1,2,4]triazino[4,5-a]indol-1-one MCULE-7197507475 AKOS001879192 NCGC00113172-01 2-[2-keto-2-(4-methylpiperidino)ethyl]-9-methoxy-4-methyl-[1,2,4]triazin[4,5-a]indol-1-one HMS1837F19 9-methoxy-4-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[1,2,4]triazino[4,5-a]indol-1-one BDBM70045 CHEMBL1439165 SMR000624489 9-methoxy-4-methyl-2-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-[1,2,4]triazino[4,5-a]indol-1-one HMS2955K19 9-methoxy-4-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl][1,2,4]triazino[4,5-a]indol-1(2H)-one [ Show all ]
Inchi Key	BMAJPKDTRBOYFF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H24N4O3/c1-13-7-9-22(10-8-13)19(25)12-23-20(26)17-11-15-16(24(17)14(2)21-23)5-4-6-18(15)27-3/h4-6,11,13H,7-10,12H2,1-3H3
PubChem CID	16011176
ChEMBL	CHEMBL1439165
IUPHAR	N/A
BindingDB	N/A
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
27246	5-hydroxytryptamine receptor 2A	P35363	Htr2a	Mus musculus (Mouse)	471
27245	Mu-type opioid receptor	P35372	OPRM1	Homo sapiens (Human)	400

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