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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

NameCHEMBL142926
Molecular formulaC23H22N8O3
IUPAC name1-[4-(furan-2-yl)-11-(3-methylbut-2-enyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea
Molecular weight458.482
Hydrogen bond acceptor7
Hydrogen bond donor2
XlogP3.3
Synonyms1-[2-Furan-2-yl-8-(3-methyl-but-2-enyl)-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-(4-methoxy-phenyl)-urea
BDBM50094695
1-[7-(3-Methyl-2-butenyl)-2-(2-furanyl)-7H-1,3,3a,5,6,7-hexaaza-as-indacene-4-yl]-3-(4-methoxyphenyl)urea
1-(2-(furan-2-yl)-8-(3-methylbut-2-enyl)-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-(4-methoxyphenyl)urea
Inchi KeyAISZDPKOHKVRLJ-UHFFFAOYSA-N
Inchi IDInChI=1S/C23H22N8O3/c1-14(2)10-11-30-13-17-19(28-30)26-22(27-23(32)24-15-6-8-16(33-3)9-7-15)31-21(17)25-20(29-31)18-5-4-12-34-18/h4-10,12-13H,11H2,1-3H3,(H2,24,26,27,28,32)
PubChem CID9868763
ChEMBLCHEMBL142926
IUPHARN/A
BindingDB50094695
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki58.0 nMPMID11123985BindingDB,ChEMBL

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