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GPCR

NameAdenosine receptor A2a
SpeciesCavia porcellus (Guinea pig)
GeneADORA2A
SynonymN/A
DiseaseN/A for non-human GPCRs
Length409
Amino acid sequenceMSSSVYITVELVIAVLAILGNVLVCWAVWINSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFFACFVLVLTQSSIFSLLTITIDRYIAIRIPLRYNGLVTCTRAKGIIAICWVLSFAIGLTPMLGWNNCSQPKGDKNHSESCDEGQVTCLFEDVVPMNYMVYYNFFAFVLVPLLLMLGIYLRIFLAARRQLKQMESQPLPGERTRSTLQKEVHPAKSLAIIVGLFALCCLPLNIINCFTFFCPECDHAPPWLMYLTIILSHGNSVVNPLIYAYRIREFRQTFRKIIRSHILRRRELFKAGGTSARASAAHSPEGEQVSLRLNGHPPGVWANGSALRPEQRPNGYVLGLVSGRSAQRSHGDASLSDVELLSHEHKGTCPESPSLEDPPAHGGAGVS
UniProtP46616
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL2605
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL279688
Molecular formulaC20H26N4O5S
IUPAC name4-[1-(3-methylbutyl)-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]benzenesulfonic acid
Molecular weight434.511
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP4.3
Synonyms4-[3-Isobutyl-1-(3-methyl-butyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]-benzenesulfonic acid
4-[(1-Isopentyl-3-isobutyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin)-8-yl]benzenesulfonic acid
BDBM50018170
Inchi KeyJXMNUSHGVIUZOA-UHFFFAOYSA-N
Inchi IDInChI=1S/C20H26N4O5S/c1-12(2)9-10-23-19(25)16-18(24(20(23)26)11-13(3)4)22-17(21-16)14-5-7-15(8-6-14)30(27,28)29/h5-8,12-13H,9-11H2,1-4H3,(H,21,22)(H,27,28,29)
PubChem CID10094465
ChEMBLCHEMBL279688
IUPHARN/A
BindingDB50018170
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki7000.0 nMPMID2984420BindingDB,ChEMBL

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