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 DMFold 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

NameCHEMBL129230
Molecular formulaC22H23FN2O
IUPAC name1-(4-fluorophenyl)-4-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)butan-1-one
Molecular weight350.437
Hydrogen bond acceptor3
Hydrogen bond donor0
XlogP3.7
SynonymsBDBM50132111
1-(4-Fluoro-phenyl)-4-(5-methyl-1,3,4,5-tetrahydro-pyrido[4,3-b]indol-2-yl)-butan-1-one
Inchi KeyBRAWOEHBVBILRO-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H23FN2O/c1-24-20-6-3-2-5-18(20)19-15-25(14-12-21(19)24)13-4-7-22(26)16-8-10-17(23)11-9-16/h2-3,5-6,8-11H,4,7,12-15H2,1H3
PubChem CID44351511
ChEMBLCHEMBL129230
IUPHARN/A
BindingDB50132111
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
308345-hydroxytryptamine receptor 2AP14842Htr2aRattus norvegicus (Rat)471
308335-hydroxytryptamine receptor 2CP08909Htr2cRattus norvegicus (Rat)460
308325-hydroxytryptamine receptor 5AP30966Htr5aMus musculus (Mouse)357

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218