Home Research COVID-19 Services Publications People Teaching Job Opening 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 EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER MAGELLAN 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 FASPR

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

NameCHEMBL3818200
Molecular formulaC20H20N2O
IUPAC name4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]benzonitrile
Molecular weight304.393
Hydrogen bond acceptor3
Hydrogen bond donor0
XlogP3.2
SynonymsBDBM50182749
SCHEMBL20359913
Inchi KeyJPXQQLVVAAHNSC-UHFFFAOYSA-N
Inchi IDInChI=1S/C20H20N2O/c21-14-16-7-9-18(10-8-16)20(23)6-3-12-22-13-11-17-4-1-2-5-19(17)15-22/h1-2,4-5,7-10H,3,6,11-13,15H2
PubChem CID127051843
ChEMBLCHEMBL3818200
IUPHARN/A
BindingDB50182749
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
5259905-hydroxytryptamine receptor 1AP08908HTR1AHomo sapiens (Human)422
5259945-hydroxytryptamine receptor 2AP28223HTR2AHomo sapiens (Human)471
5259925-hydroxytryptamine receptor 2BP41595HTR2BHomo sapiens (Human)481
5259935-hydroxytryptamine receptor 2CP08909Htr2cRattus norvegicus (Rat)460
5259915-hydroxytryptamine receptor 7P34969HTR7Homo sapiens (Human)479
525989D(2) dopamine receptorP14416DRD2Homo sapiens (Human)443
525988D(3) dopamine receptorP35462DRD3Homo sapiens (Human)400
525986D(4) dopamine receptorP30729Drd4Rattus norvegicus (Rat)387
525987Histamine H1 receptorP35367HRH1Homo sapiens (Human)487

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