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GPCR

NameBeta-3 adrenergic receptor
SpeciesHomo sapiens (Human)
GeneADRB3
SynonymADRB
Adrb-3
adrenergic receptor
atypical beta-adrenoceptor
beta 3-AR
[ Show all ]
DiseaseUrinary incontinence
Diabetes
Glaucoma
Hypertension
Irritable bowel syndrome
[ Show all ]
Length408
Amino acid sequenceMAPWPHENSSLAPWPDLPTLAPNTANTSGLPGVPWEAALAGALLALAVLATVGGNLLVIVAIAWTPRLQTMTNVFVTSLAAADLVMGLLVVPPAATLALTGHWPLGATGCELWTSVDVLCVTASIETLCALAVDRYLAVTNPLRYGALVTKRCARTAVVLVWVVSAAVSFAPIMSQWWRVGADAEAQRCHSNPRCCAFASNMPYVLLSSSVSFYLPLLVMLFVYARVFVVATRQLRLLRGELGRFPPEESPPAPSRSLAPAPVGTCAPPEGVPACGRRPARLLPLREHRALCTLGLIMGTFTLCWLPFFLANVLRALGGPSLVPGPAFLALNWLGYANSAFNPLIYCRSPDFRSAFRRLLCRCGRRLPPEPCAAARPALFPSGVPAARSSPAQPRLCQRLDGASWGVS
UniProtP13945
Protein Data BankN/A
GPCR-HGmod modelP13945
3D structure modelThis predicted structure model is from GPCR-EXP P13945.
BioLiPN/A
Therapeutic Target DatabaseT51408
ChEMBLCHEMBL246
IUPHAR30
DrugBankBE0001012, BE0004872

Ligand

NameBMS-196085
Molecular formulaC24H26F2N2O5S
IUPAC nameN-[5-[(1R)-2-[[(1R)-1-[4-(difluoromethoxy)phenyl]-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
Molecular weight492.538
Hydrogen bond acceptor9
Hydrogen bond donor4
XlogP3.7
Synonyms170686-10-9
Methanesulfonamide, N-(5-((1R)-2-(((1R)-1-(4-(difluoromethoxy)phenyl)-2-phenylethyl)amino)-1-hydroxyethyl)-2-hydroxyphenyl)-
N-(5-{(R)-2-[(R)-1-(4-Difluoromethoxy-phenyl)-2-phenyl-ethylamino]-1-hydroxy-ethyl}-2-hydroxy-phenyl)-methanesulfonamide
D07NFW
Methanesulfonamide, N-(5-(2-((1-(4-(difluoromethoxy)phenyl)-2-phenylethyl)amino)-1-hydroxyethyl)-2-hydroxyphenyl)-, (R-(R*,R*))-
[ Show all ]
Inchi KeyXWLVOJZVWRCRMD-OFNKIYASSA-N
Inchi IDInChI=1S/C24H26F2N2O5S/c1-34(31,32)28-21-14-18(9-12-22(21)29)23(30)15-27-20(13-16-5-3-2-4-6-16)17-7-10-19(11-8-17)33-24(25)26/h2-12,14,20,23-24,27-30H,13,15H2,1H3/t20-,23+/m1/s1
PubChem CID9870286
ChEMBLCHEMBL322862
IUPHARN/A
BindingDB50106829
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
Intrinsic activity95.0 %PMID11714606ChEMBL
Intrinsic activity107.0 %PMID17533126ChEMBL
Ki21.0 nMPMID17533126, PMID11714606BindingDB,ChEMBL

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