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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

NamePSB-601
Molecular formulaC25H28N6O4S
IUPAC name8-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
Molecular weight508.597
Hydrogen bond acceptor7
Hydrogen bond donor2
XlogP2.4
SynonymsMolPort-003-983-848
BDBM50190709
CHEMBL212625
8-(4-(4-benzylpiperazin-1-ylsulfonyl)phenyl)-1-propyl-1H-purine-2,6(3H,7H)-dione
BN0659
[ Show all ]
Inchi KeyHHNGYTVWOXXKET-UHFFFAOYSA-N
Inchi IDInChI=1S/C25H28N6O4S/c1-2-12-31-24(32)21-23(28-25(31)33)27-22(26-21)19-8-10-20(11-9-19)36(34,35)30-15-13-29(14-16-30)17-18-6-4-3-5-7-18/h3-11H,2,12-17H2,1H3,(H,26,27)(H,28,33)
PubChem CID11605883
ChEMBLCHEMBL212625
IUPHARN/A
BindingDB50190709
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
IC5010.1 nMPMID19569717BindingDB,ChEMBL
Inhibition3.6 %PMID19569717ChEMBL
Ki1.33 nMPMID19569717PDSP
Ki1.33 nMPMID19569717BindingDB,ChEMBL
Ki3.6 nMPMID19569717PDSP
Ki3.6 nMPMID16821798, PMID20537438, PMID19569717BindingDB,ChEMBL

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