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

NameCHEMBL2113418
Molecular formulaC13H18N6O4
IUPAC name(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-4-methyloxolane-2-carboxamide
Molecular weight322.325
Hydrogen bond acceptor8
Hydrogen bond donor4
XlogP-1.4
SynonymsBDBM50408412
2'-Methyl-5'-(ethylamino)-5'-oxo-5'-deoxyadenosine
Inchi KeyFAGCJFVAXVJDMA-XDPNNTCOSA-N
Inchi IDInChI=1S/C13H18N6O4/c1-3-15-11(21)7-8(20)13(2,22)12(23-7)19-5-18-6-9(14)16-4-17-10(6)19/h4-5,7-8,12,20,22H,3H2,1-2H3,(H,15,21)(H2,14,16,17)/t7-,8+,12+,13+/m0/s1
PubChem CID10567830
ChEMBLCHEMBL2113418
IUPHARN/A
BindingDB50408412
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Total entries: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
73364Adenosine receptor A1P28190ADORA1Bos taurus (Bovine)326
73365Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
73363Adenosine receptor A3P28647Adora3Rattus norvegicus (Rat)320
444609Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318

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