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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

NameCHEMBL218636
Molecular formulaC38H52Cl2N7O6S+
IUPAC name[(4S)-5-[4-[1-acetyl-4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]piperidine-4-carbonyl]piperazin-1-yl]-4-amino-5-oxopentyl]-trimethylazanium
Molecular weight805.837
Hydrogen bond acceptor9
Hydrogen bond donor2
XlogP3.2
SynonymsBDBM50411254
Inchi KeyCVEVWPJOKBLXPW-HKBQPEDESA-N
Inchi IDInChI=1S/C38H52Cl2N7O6S/c1-25-23-26(2)42-35-28(25)9-7-11-32(35)53-24-29-30(39)12-13-33(34(29)40)54(51,52)43-38(14-16-44(17-15-38)27(3)48)37(50)46-20-18-45(19-21-46)36(49)31(41)10-8-22-47(4,5)6/h7,9,11-13,23,31,43H,8,10,14-22,24,41H2,1-6H3/q+1/t31-/m0/s1
PubChem CID16105751
ChEMBLCHEMBL218636
IUPHARN/A
BindingDB50411254
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
Kd1.259 nMPMID17266207ChEMBL
Kd1.26 nMPMID17266207BindingDB
Ki0.1585 nMPMID17266207ChEMBL

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