Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred SVMSEQ ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX 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 NeBcon WDL-RF ATPbind DockRMSD

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

GPCR

NameAdenosine receptor A2b
SpeciesHomo sapiens (Human)
GeneADORA2B
SynonymA2B receptor
adenosine receptor A2b
A2b
A2BR
DiseaseNon-insulin dependent diabetes
Apnea
Asthma
Herpes simplex virus infection
Hypertension
[ Show all ]
Length332
Amino acid sequenceMLLETQDALYVALELVIAALSVAGNVLVCAAVGTANTLQTPTNYFLVSLAAADVAVGLFAIPFAITISLGFCTDFYGCLFLACFVLVLTQSSIFSLLAVAVDRYLAICVPLRYKSLVTGTRARGVIAVLWVLAFGIGLTPFLGWNSKDSATNNCTEPWDGTTNESCCLVKCLFENVVPMSYMVYFNFFGCVLPPLLIMLVIYIKIFLVACRQLQRTELMDHSRTTLQREIHAAKSLAMIVGIFALCWLPVHAVNCVTLFQPAQGKNKPKWAMNMAILLSHANSVVNPIVYAYRNRDFRYTFHKIISRYLLCQADVKSGNGQAGVQPALGVGL
UniProtP29275
Protein Data BankN/A
GPCR-HGmod modelP29275
3D structure modelThis predicted structure model is from GPCR-EXP P29275.
BioLiPN/A
Therapeutic Target DatabaseT86679
ChEMBLCHEMBL255
IUPHAR20
DrugBankBE0000241

Ligand

NameCHEMBL196259
Molecular formulaC16H16N8
IUPAC name9-methyl-2-(2-phenylethyl)-8-(triazol-2-yl)purin-6-amine
Molecular weight320.36
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP2.3
SynonymsSCHEMBL4454079
BDBM50176059
L022072
9-Methyl-2-phenethyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
Inchi KeyABAHFXBQXJPKNX-UHFFFAOYSA-N
Inchi IDInChI=1S/C16H16N8/c1-23-15-13(22-16(23)24-18-9-10-19-24)14(17)20-12(21-15)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H2,17,20,21)
PubChem CID11702501
ChEMBLCHEMBL196259
IUPHARN/A
BindingDB50176059
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki2330.0 nMPMID16250647BindingDB,ChEMBL

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