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

NameCHEMBL146989
Molecular formulaC21H28N2O2
IUPAC name(3aR,7aS)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
Molecular weight340.467
Hydrogen bond acceptor3
Hydrogen bond donor0
XlogP3.1
Synonyms2-[4-[3,4-Dihydroisoquinoline-2(1H)-yl]butyl]-3aalpha,4,5,6,7,7aalpha-hexahydroisoindoline-1,3-dione
(3aS,7aR)-2-[4-(3,4-Dihydro-1H-isoquinolin-2-yl)-butyl]-hexahydro-isoindole-1,3-dione
BDBM50083043
Inchi KeyACGHBLOHNBYBKB-KDURUIRLSA-N
Inchi IDInChI=1S/C21H28N2O2/c24-20-18-9-3-4-10-19(18)21(25)23(20)13-6-5-12-22-14-11-16-7-1-2-8-17(16)15-22/h1-2,7-8,18-19H,3-6,9-15H2/t18-,19+
PubChem CID10831039
ChEMBLCHEMBL146989
IUPHARN/A
BindingDB50083043
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
15415-hydroxytryptamine receptor 1AP19327Htr1aRattus norvegicus (Rat)422

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