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

NameCHEMBL3407774
Molecular formulaC20H20N8O3
IUPAC name(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(2-pyrazin-2-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
Molecular weight420.433
Hydrogen bond acceptor9
Hydrogen bond donor4
XlogP-1.1
SynonymsBDBM50069858
Inchi KeyHJBSZHIETZPEQW-NQWXTVAOSA-N
Inchi IDInChI=1S/C20H20N8O3/c1-21-17-13-18(27-12(26-17)4-3-10-8-23-5-6-24-10)28(9-25-13)14-11-7-20(11,19(31)22-2)16(30)15(14)29/h5-6,8-9,11,14-16,29-30H,7H2,1-2H3,(H,22,31)(H,21,26,27)/t11-,14-,15+,16+,20+/m1/s1
PubChem CID91799687
ChEMBLCHEMBL3407774
IUPHARN/A
BindingDB50069858
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 6
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
446269Adenosine receptor A1Q60612Adora1Mus musculus (Mouse)326
446272Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
446273Adenosine receptor A2aQ60613Adora2aMus musculus (Mouse)410
446274Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
446270Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318
446271Adenosine receptor A3Q61618Adora3Mus musculus (Mouse)319

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