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GPCR

NameBeta-2 adrenergic receptor
SpeciesMesocricetus auratus (Golden hamster)
GeneADRB2
SynonymBeta-2 adrenoceptor
Beta-2 adrenoreceptor
DiseaseN/A for non-human GPCRs
Length418
Amino acid sequenceMGPPGNDSDFLLTTNGSHVPDHDVTEERDEAWVVGMAILMSVIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGASHILMKMWNFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYIAITSPFKYQSLLTKNKARMVILMVWIVSGLTSFLPIQMHWYRATHQKAIDCYHKETCCDFFTNQAYAIASSIVSFYVPLVVMVFVYSRVFQVAKRQLQKIDKSEGRFHSPNLGQVEQDGRSGHGLRRSSKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIPKEVYILLNWLGYVNSAFNPLIYCRSPDFRIAFQELLCLRRSSSKAYGNGYSSNSNGKTDYMGEASGCQLGQEKESERLCEDPPGTESFVNCQGTVPSLSLDSQGRNCSTNDSPL
UniProtP04274
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL5943
IUPHARN/A
DrugBankN/A

Ligand

NameBivalent derivative, 12b
Molecular formulaC20H27N7O6
IUPAC name(2R,3R,4S,5R)-2-[6-[2-[[2-(3-amino-4-hydroxyphenyl)-2-hydroxyethyl]amino]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Molecular weight461.479
Hydrogen bond acceptor12
Hydrogen bond donor8
XlogP-1.0
SynonymsBDBM25395
CHEMBL460361
(2R,3R,4S,5R)-2-{6-[(2-{[2-(3-amino-4-hydroxyphenyl)-2-hydroxyethyl]amino}ethyl)amino]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol
Inchi KeyRPMDHKHPAGEKMG-UEXBNONGSA-N
Inchi IDInChI=1S/C20H27N7O6/c21-11-5-10(1-2-12(11)29)13(30)6-22-3-4-23-18-15-19(25-8-24-18)27(9-26-15)20-17(32)16(31)14(7-28)33-20/h1-2,5,8-9,13-14,16-17,20,22,28-32H,3-4,6-7,21H2,(H,23,24,25)/t13?,14-,16-,17-,20-/m1/s1
PubChem CID25023949
ChEMBLCHEMBL460361
IUPHARN/A
BindingDB25395
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.

Experimental Data

ParameterValueReferenceDatabase source
Activity15.0 %PMID18783211ChEMBL
Activity50.0 %PMID18783211ChEMBL
Inhibition20.0 %PMID18783211ChEMBL
Ki<10000.0 nMPMID18783211ChEMBL

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