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

NameCHEMBL72287
Molecular formulaC22H16N2O
IUPAC name1-phenyl-2-(3-pyridin-2-ylisoquinolin-1-yl)ethanone
Molecular weight324.383
Hydrogen bond acceptor3
Hydrogen bond donor0
XlogP4.0
Synonyms1-Phenyl-2-(3-pyridin-2-yl-isoquinolin-1-yl)-ethanone
BDBM50067079
alpha-[3-(2-Pyridinyl)-1-isoquinolinyl]acetophenone
Inchi KeyAHTFEEDQBLMEDO-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H16N2O/c25-22(16-8-2-1-3-9-16)15-20-18-11-5-4-10-17(18)14-21(24-20)19-12-6-7-13-23-19/h1-14H,15H2
PubChem CID10639706
ChEMBLCHEMBL72287
IUPHARN/A
BindingDB50067079
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
5868Adenosine receptor A1P25099Adora1Rattus norvegicus (Rat)326
5867Adenosine receptor A2aP30543Adora2aRattus norvegicus (Rat)410
5869Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318

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