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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, 18
Molecular formulaC25H35N7O9
IUPAC nameN-[5-[2-[2-[2-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethoxy]ethoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
Molecular weight577.595
Hydrogen bond acceptor14
Hydrogen bond donor8
XlogP-1.4
SynonymsBDBM25399
CHEMBL493489
N-[5-(1-{9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}-12-hydroxy-4,7-dioxa-1,10-diazadodecan-12-yl)-2-hydroxyphenyl]formamide
Inchi KeyWOQFITNYMZQCRI-NDIYSDBASA-N
Inchi IDInChI=1S/C25H35N7O9/c33-11-19-21(37)22(38)25(41-19)32-13-30-20-23(28-12-29-24(20)32)27-4-6-40-8-7-39-5-3-26-10-18(36)15-1-2-17(35)16(9-15)31-14-34/h1-2,9,12-14,18-19,21-22,25-26,33,35-38H,3-8,10-11H2,(H,31,34)(H,27,28,29)/t18?,19-,21-,22-,25-/m1/s1
PubChem CID25023953
ChEMBLCHEMBL493489
IUPHARN/A
BindingDB25399
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.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
Activity70.0 %PMID18783211ChEMBL
EC50177.0 nMPMID18783211ChEMBL
Ki2296.0 nMPMID18783211ChEMBL
Ratio12.9 -PMID18783211ChEMBL

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