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

NameCHEMBL3679382
Molecular formulaC23H28ClN5O5
IUPAC name(3R,4S,5R)-2-[2-chloro-6-[[(2S)-2-[(3-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Molecular weight489.957
Hydrogen bond acceptor9
Hydrogen bond donor4
XlogP2.4
SynonymsUS8501708, 23
BDBM99203
SCHEMBL12193012
Inchi KeyNYDFVRTWEYFDIK-XCUHZOMWSA-N
Inchi IDInChI=1S/C23H28ClN5O5/c1-12-4-2-5-13(8-12)10-33-15-7-3-6-14(15)26-20-17-21(28-23(24)27-20)29(11-25-17)22-19(32)18(31)16(9-30)34-22/h2,4-5,8,11,14-16,18-19,22,30-32H,3,6-7,9-10H2,1H3,(H,26,27,28)/t14?,15-,16+,18+,19+,22?/m0/s1
PubChem CID58455976
ChEMBLCHEMBL3679382
IUPHARN/A
BindingDB99203
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
234882Adenosine receptor A1P34970ADORA1Oryctolagus cuniculus (Rabbit)328
542196Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
234883Adenosine receptor A3O02667ADORA3Oryctolagus cuniculus (Rabbit)319

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