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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, 12d
Molecular formulaC22H31N7O6
IUPAC name(2R,3R,4S,5R)-2-[6-[4-[[2-(3-amino-4-hydroxyphenyl)-2-hydroxyethyl]amino]butylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Molecular weight489.533
Hydrogen bond acceptor12
Hydrogen bond donor8
XlogP-0.3
SynonymsCHEMBL462274
(2R,3R,4S,5R)-2-{6-[(4-{[2-(3-amino-4-hydroxyphenyl)-2-hydroxyethyl]amino}butyl)amino]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol
BDBM25397
Inchi KeyGOLWWZBJPUAEDB-SYDIUPFYSA-N
Inchi IDInChI=1S/C22H31N7O6/c23-13-7-12(3-4-14(13)31)15(32)8-24-5-1-2-6-25-20-17-21(27-10-26-20)29(11-28-17)22-19(34)18(33)16(9-30)35-22/h3-4,7,10-11,15-16,18-19,22,24,30-34H,1-2,5-6,8-9,23H2,(H,25,26,27)/t15?,16-,18-,19-,22-/m1/s1
PubChem CID25023951
ChEMBLCHEMBL462274
IUPHARN/A
BindingDB25397
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
Activity50.0 %PMID18783211ChEMBL
EC501087.0 nMPMID18783211ChEMBL
Ki4314.0 nMPMID18783211ChEMBL
Ratio3.9 -PMID18783211ChEMBL

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