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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

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GPCR

NameB2 bradykinin receptor
SpeciesHomo sapiens (Human)
GeneBDKRB2
SynonymB2R
B2BRA
BK-2 receptor
B2BKR
B2 receptor
[ Show all ]
DiseaseUnspecified
Cancer
Hereditary angioedema
Inflammatory disease
Osteoarthritis
[ Show all ]
Length391
Amino acid sequenceMFSPWKISMFLSVREDSVPTTASFSADMLNVTLQGPTLNGTFAQSKCPQVEWLGWLNTIQPPFLWVLFVLATLENIFVLSVFCLHKSSCTVAEIYLGNLAAADLILACGLPFWAITISNNFDWLFGETLCRVVNAIISMNLYSSICFLMLVSIDRYLALVKTMSMGRMRGVRWAKLYSLVIWGCTLLLSSPMLVFRTMKEYSDEGHNVTACVISYPSLIWEVFTNMLLNVVGFLLPLSVITFCTMQIMQVLRNNEMQKFKEIQTERRATVLVLVVLLLFIICWLPFQISTFLDTLHRLGILSSCQDERIIDVITQIASFMAYSNSCLNPLVYVIVGKRFRKKSWEVYQGVCQKGGCRSEPIQMENSMGTLRTSISVERQIHKLQDWAGSRQ
UniProtP30411
Protein Data BankN/A
GPCR-HGmod modelP30411
3D structure modelThis predicted structure model is from GPCR-EXP P30411.
BioLiPN/A
Therapeutic Target DatabaseT23714
ChEMBLCHEMBL3157
IUPHAR42
DrugBankBE0003513

Ligand

NameCHEMBL78487
Molecular formulaC22H37N3O
IUPAC name5-amino-N-[(1S)-1-(4-butylpyridin-2-yl)-2-cyclohexylethyl]pentanamide
Molecular weight359.558
Hydrogen bond acceptor3
Hydrogen bond donor2
XlogP4.7
SynonymsBDBM50093775
N-[(S)-1-(4-Butyl-2-pyridinyl)-2-cyclohexylethyl]-5-aminopentanamide
5-Amino-pentanoic acid [(S)-1-(4-butyl-pyridin-2-yl)-2-cyclohexyl-ethyl]-amide
Inchi KeyAAKQJTJLPOJEEF-NRFANRHFSA-N
Inchi IDInChI=1S/C22H37N3O/c1-2-3-9-19-13-15-24-20(16-19)21(17-18-10-5-4-6-11-18)25-22(26)12-7-8-14-23/h13,15-16,18,21H,2-12,14,17,23H2,1H3,(H,25,26)/t21-/m0/s1
PubChem CID44317458
ChEMBLCHEMBL78487
IUPHARN/A
BindingDB50093775
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Kd62000.0 nMPMID11078192BindingDB,ChEMBL

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