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 A2a
SpeciesMus musculus (Mouse)
GeneAdora2a
SynonymA2-AR
A2A receptor
adenosine receptor A2a
RDC8
DiseaseN/A for non-human GPCRs
Length410
Amino acid sequenceMGSSVYIMVELAIAVLAILGNVLVCWAVWINSNLQNVTNFFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFFACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGMRAKGIIAICWVLSFAIGLTPMLGWNNCSQKDENSTKTCGEGRVTCLFEDVVPMNYMVYYNFFAFVLLPLLLMLAIYLRIFLAARRQLKQMESQPLPGERTRSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCSTCQHAPPWLMYLAIILSHSNSVVNPFIYAYRIREFRQTFRKIIRTHVLRRQEPFRAGGSSAWALAAHSTEGEQVSLRLNGHPLGVWANGSAPHSGRRPNGYTLGPGGGGSTQGSPGDVELLTQEHQEGQEHPGLGDHLAQGRVGTASWSSEFAPS
UniProtQ60613
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL2115
IUPHAR19
DrugBankN/A

Ligand

NameCHEMBL258421
Molecular formulaC25H27ClN6O3
IUPAC name(1S,2R,3S,4R,5S)-4-[6-[(3-chlorophenyl)methylamino]-2-pent-1-ynylpurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight494.98
Hydrogen bond acceptor7
Hydrogen bond donor4
XlogP2.8
SynonymsBDBM50377678
Inchi KeyXISXDNOGOLBYIS-YZSDQEEOSA-N
Inchi IDInChI=1S/C25H27ClN6O3/c1-3-4-5-9-17-30-22(28-12-14-7-6-8-15(26)10-14)18-23(31-17)32(13-29-18)19-16-11-25(16,24(35)27-2)21(34)20(19)33/h6-8,10,13,16,19-21,33-34H,3-4,11-12H2,1-2H3,(H,27,35)(H,28,30,31)/t16-,19-,20+,21+,25+/m1/s1
PubChem CID44449034
ChEMBLCHEMBL258421
IUPHARN/A
BindingDB50377678
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Inhibition42.0 %PMID18424135ChEMBL

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