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GPCR

NameBeta-1 adrenergic receptor
SpeciesHomo sapiens (Human)
GeneADRB1
SynonymAdrenergic receptor beta 1
Adrb-1
ADRB1R
adrenergic receptor
beta 1-AR
[ Show all ]
DiseaseHeart failure; Cardiogenic shock
Heart failure
Glaucoma
Diabetes
Coronary artery disease
[ Show all ]
Length477
Amino acid sequenceMGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVPLCIMAFVYLRVFREAQKQVKKIDSCERRFLGGPARPPSPSPSPVPAPAPPPGPPRPAAAAATAPLANGRAGKRRPSRLVALREQKALKTLGIIMGVFTLCWLPFFLANVVKAFHRELVPDRLFVFFNWLGYANSAFNPIIYCRSPDFRKAFQRLLCCARRAARRRHATHGDRPRASGCLARPGPPPSPGAASDDDDDDVVGATPPARLLEPWAGCNGGAAADSDSSLDEPCRPGFASESKV
UniProtP08588
Protein Data BankN/A
GPCR-HGmod modelP08588
3D structure modelThis predicted structure model is from GPCR-EXP P08588.
BioLiPN/A
Therapeutic Target DatabaseT44068
ChEMBLCHEMBL213
IUPHAR28
DrugBankBE0000172

Ligand

NameCHEMBL585751
Molecular formulaC27H38N4O8S
IUPAC name3-[[4-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]anilino]-4-oxobutyl]amino]propane-1-sulfonic acid
Molecular weight578.681
Hydrogen bond acceptor10
Hydrogen bond donor7
XlogP-2.2
SynonymsBDBM50301250
3-(4-(4-(2-(2-hydroxy-2-(5-hydroxy-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)ethylamino)-2-methylpropyl)phenylamino)-4-oxobutylamino)propane-1-sulfonic acid
Inchi KeyALTXSPRIGGSYRV-UHFFFAOYSA-N
Inchi IDInChI=1S/C27H38N4O8S/c1-27(2,29-16-22(33)20-10-11-21(32)25-26(20)39-17-24(35)31-25)15-18-6-8-19(9-7-18)30-23(34)5-3-12-28-13-4-14-40(36,37)38/h6-11,22,28-29,32-33H,3-5,12-17H2,1-2H3,(H,30,34)(H,31,35)(H,36,37,38)
PubChem CID45101522
ChEMBLCHEMBL585751
IUPHARN/A
BindingDB50301250
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
EC509.9 nMPMID19643607BindingDB,ChEMBL
Intrinsic activity95.0 %PMID19643607ChEMBL

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