Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX SSIPe ResQ IonCom STRUM DAMpred

TM-score TM-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 WDL-RF ATPbind DockRMSD DeepMSA

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NameCHEMBL3986927
Molecular formulaC21H22N2O2
IUPAC name5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]-1,3-dihydroindol-2-one
Molecular weight334.419
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogP2.3
SynonymsBDBM50199125
SCHEMBL20359110
Inchi KeyGJUWVTJJMMQPAO-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H22N2O2/c24-20(16-7-8-19-18(12-16)13-21(25)22-19)6-3-10-23-11-9-15-4-1-2-5-17(15)14-23/h1-2,4-5,7-8,12H,3,6,9-11,13-14H2,(H,22,25)
PubChem CID134156222
ChEMBLCHEMBL3986927
IUPHARN/A
BindingDB50199125
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 9
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
5490725-hydroxytryptamine receptor 1AP08908HTR1AHomo sapiens (Human)422
5490705-hydroxytryptamine receptor 2AP28223HTR2AHomo sapiens (Human)471
5490715-hydroxytryptamine receptor 2BP41595HTR2BHomo sapiens (Human)481
5490745-hydroxytryptamine receptor 2CP28335HTR2CHomo sapiens (Human)458
5490695-hydroxytryptamine receptor 7P34969HTR7Homo sapiens (Human)479
549067D(2) dopamine receptorP14416DRD2Homo sapiens (Human)443
549068D(3) dopamine receptorP35462DRD3Homo sapiens (Human)400
549073D(4) dopamine receptorP30729Drd4Rattus norvegicus (Rat)387
549075Histamine H1 receptorP35367HRH1Homo sapiens (Human)487

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