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

NameCHEMBL2113689
Molecular formulaC14H14IN5O
IUPAC name2-[6-[(3-iodophenyl)methylamino]purin-9-yl]ethanol
Molecular weight395.204
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP2.2
SynonymsBDBM50453663
Inchi KeyDNQAXYGECDSJRS-UHFFFAOYSA-N
Inchi IDInChI=1S/C14H14IN5O/c15-11-3-1-2-10(6-11)7-16-13-12-14(18-8-17-13)20(4-5-21)9-19-12/h1-3,6,8-9,21H,4-5,7H2,(H,16,17,18)
PubChem CID10092058
ChEMBLCHEMBL2113689
IUPHARN/A
BindingDB50453663
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
64572Adenosine receptor A1P25099Adora1Rattus norvegicus (Rat)326
64573Adenosine receptor A2aP30543Adora2aRattus norvegicus (Rat)410
64571Adenosine receptor A3P28647Adora3Rattus norvegicus (Rat)320

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417