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 DMFold 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

NameCHEMBL186443
Molecular formulaC19H20N8O4
IUPAC name(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-pyridin-3-ylpyrazol-1-yl)purin-9-yl]oxolane-3,4-diol
Molecular weight424.421
Hydrogen bond acceptor10
Hydrogen bond donor4
XlogP-0.4
Synonyms2-Hydroxymethyl-5-[6-methylamino-2-(4-pyridin-3-yl-pyrazol-1-yl)-purin-9-yl]-tetrahydro-furan-3,4-diol
BDBM50152070
Inchi KeyAERVIDMZGBOLAP-PZGKNFOESA-N
Inchi IDInChI=1S/C19H20N8O4/c1-20-16-13-17(26(9-22-13)18-15(30)14(29)12(8-28)31-18)25-19(24-16)27-7-11(6-23-27)10-3-2-4-21-5-10/h2-7,9,12,14-15,18,28-30H,8H2,1H3,(H,20,24,25)/t12-,14-,15-,18?/m1/s1
PubChem CID44396478
ChEMBLCHEMBL186443
IUPHARN/A
BindingDB50152070
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
3790Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
3789Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
441858Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318

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