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

NameCHEMBL2113626
Molecular formulaC20H23N7O5
IUPAC name(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-methylphenyl)carbamoylamino]purin-9-yl]oxolane-2-carboxamide
Molecular weight441.448
Hydrogen bond acceptor8
Hydrogen bond donor5
XlogP0.1
SynonymsBDBM50454464
Inchi KeyDCWCIJXJORRPCS-QCUYGVNKSA-N
Inchi IDInChI=1S/C20H23N7O5/c1-3-21-18(30)15-13(28)14(29)19(32-15)27-9-24-12-16(22-8-23-17(12)27)26-20(31)25-11-6-4-10(2)5-7-11/h4-9,13-15,19,28-29H,3H2,1-2H3,(H,21,30)(H2,22,23,25,26,31)/t13-,14+,15-,19+/m0/s1
PubChem CID10503298
ChEMBLCHEMBL2113626
IUPHARN/A
BindingDB50454464
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
56806Adenosine receptor A1P25099Adora1Rattus norvegicus (Rat)326
56805Adenosine receptor A2aP30543Adora2aRattus norvegicus (Rat)410
56804Adenosine receptor A3P28647Adora3Rattus norvegicus (Rat)320

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