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

NameCHEMBL2113700
Molecular formulaC13H13IN6
IUPAC name6-N-[(3-iodophenyl)methyl]-9-methylpurine-2,6-diamine
Molecular weight380.193
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP2.2
SynonymsBDBM50453670
N'-(3-Iodobenzyl)-9-methyl-9H-purine-2,6-diamine
SCHEMBL3059627
Inchi KeyCRCODYWJYJOVSH-UHFFFAOYSA-N
Inchi IDInChI=1S/C13H13IN6/c1-20-7-17-10-11(18-13(15)19-12(10)20)16-6-8-3-2-4-9(14)5-8/h2-5,7H,6H2,1H3,(H3,15,16,18,19)
PubChem CID10045309
ChEMBLCHEMBL2113700
IUPHARN/A
BindingDB50453670
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
48680Adenosine receptor A1P25099Adora1Rattus norvegicus (Rat)326
48678Adenosine receptor A2aP30543Adora2aRattus norvegicus (Rat)410
48679Adenosine receptor A3P28647Adora3Rattus norvegicus (Rat)320

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