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	CHEMBL128945
Molecular formula	C23H28N2O
IUPAC name	2-[4-(4-methoxyphenyl)butyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
Molecular weight	348.49
Hydrogen bond acceptor	2
Hydrogen bond donor	0
XlogP	4.5
Synonyms	BDBM50132115 2-[4-(4-Methoxy-phenyl)-butyl]-5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
Inchi Key	SZILRACVCKXHFI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H28N2O/c1-24-22-9-4-3-8-20(22)21-17-25(16-14-23(21)24)15-6-5-7-18-10-12-19(26-2)13-11-18/h3-4,8-13H,5-7,14-17H2,1-2H3
PubChem CID	10405482
ChEMBL	CHEMBL128945
IUPHAR	N/A
BindingDB	50132115
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
326925	5-hydroxytryptamine receptor 2A	P14842	Htr2a	Rattus norvegicus (Rat)	471
326924	5-hydroxytryptamine receptor 2C	P08909	Htr2c	Rattus norvegicus (Rat)	460
326926	5-hydroxytryptamine receptor 5A	P30966	Htr5a	Mus musculus (Mouse)	357

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