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:

GPCR

NameAdenosine receptor A2b
SpeciesHomo sapiens (Human)
GeneADORA2B
Synonymadenosine receptor A2b
A2BR
A2B receptor
A2b
DiseaseParoxysmal supraventricular tachycardia
Non-insulin dependent diabetes
Hypertension
Herpes simplex virus infection
Apnea
[ 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

NameCHEMBL411861
Molecular formulaC22H23ClN6O3
IUPAC name(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight454.915
Hydrogen bond acceptor7
Hydrogen bond donor4
XlogP1.8
SynonymsCHEMBL2112163
(1S,2R,3S,4R,5S)-4-(2-chloro-6-(2-phenylcyclopropylamino)-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
BDBM50163004
1N-methyl-4-[2-chloro-6-(2-phenylcyclopropylamino)-9H-9-purinyl]-2,3-dihydroxy-(1S,2R,3S,4R,5S)-bicyclo[3.1.0]hexane-1-carboxamide
Inchi KeyVAIQCVDAELUCHP-AGUANMGMSA-N
Inchi IDInChI=1S/C22H23ClN6O3/c1-24-20(32)22-8-12(22)15(16(30)17(22)31)29-9-25-14-18(27-21(23)28-19(14)29)26-13-7-11(13)10-5-3-2-4-6-10/h2-6,9,11-13,15-17,30-31H,7-8H2,1H3,(H,24,32)(H,26,27,28)/t11?,12-,13?,15-,16+,17+,22-/m1/s1
PubChem CID71456195
ChEMBLCHEMBL2112163
IUPHARN/A
BindingDB50163004
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Activation48.0 %PMID15771421ChEMBL
EC5010000.0 nMPMID18424135ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417