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

You can:

Ligand

NameCHEMBL37629
Molecular formulaC22H24N4O
IUPAC name2-[5-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-1H-indol-3-yl]ethanamine
Molecular weight360.461
Hydrogen bond acceptor4
Hydrogen bond donor2
XlogP4.2
SynonymsBDBM50406754
SCHEMBL8785949
5-[3-(3-Benzyl-1,2,4-oxadiazol-5-yl)propyl]-1H-indole-3-(ethanamine)
Inchi KeyJTBDYCCVUAQYMO-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H24N4O/c23-12-11-18-15-24-20-10-9-17(13-19(18)20)7-4-8-22-25-21(26-27-22)14-16-5-2-1-3-6-16/h1-3,5-6,9-10,13,15,24H,4,7-8,11-12,14,23H2
PubChem CID10067088
ChEMBLCHEMBL37629
IUPHARN/A
BindingDB50406754
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
1592505-hydroxytryptamine receptor 1DP79400HTR1DSus scrofa (Pig)291

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