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	CHEMBL338095
Molecular formula	C21H22ClFN2O
IUPAC name	8-chloro-2-[3-(4-fluorophenoxy)propyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
Molecular weight	372.868
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	4.7
Synonyms	BDBM50132121 8-Chloro-2-[3-(4-fluoro-phenoxy)-propyl]-5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
Inchi Key	BCQBDOPTUDKMGI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H22ClFN2O/c1-24-20-8-3-15(22)13-18(20)19-14-25(11-9-21(19)24)10-2-12-26-17-6-4-16(23)5-7-17/h3-8,13H,2,9-12,14H2,1H3
PubChem CID	44351193
ChEMBL	CHEMBL338095
IUPHAR	N/A
BindingDB	50132121
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
20403	5-hydroxytryptamine receptor 2A	P14842	Htr2a	Rattus norvegicus (Rat)	471
20405	5-hydroxytryptamine receptor 2C	P08909	Htr2c	Rattus norvegicus (Rat)	460
20402	5-hydroxytryptamine receptor 5A	P47898	HTR5A	Homo sapiens (Human)	357
20404	5-hydroxytryptamine receptor 5A	P30966	Htr5a	Mus musculus (Mouse)	357

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