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GPCR

NameB1 bradykinin receptor
SpeciesHomo sapiens (Human)
GeneBDKRB1
Synonymkinin B1 receptor
bradykinin receptor
BKR1
BK-1 receptor
B1R
[ Show all ]
DiseaseDiabetic macular edema
Rheumatoid arthritis
Pain
Osteoarthritis
Length353
Amino acid sequenceMASSWPPLELQSSNQSQLFPQNATACDNAPEAWDLLHRVLPTFIISICFFGLLGNLFVLLVFLLPRRQLNVAEIYLANLAASDLVFVLGLPFWAENIWNQFNWPFGALLCRVINGVIKANLFISIFLVVAISQDRYRVLVHPMASRRQQRRRQARVTCVLIWVVGGLLSIPTFLLRSIQAVPDLNITACILLLPHEAWHFARIVELNILGFLLPLAAIVFFNYHILASLRTREEVSRTRCGGRKDSKTTALILTLVVAFLVCWAPYHFFAFLEFLFQVQAVRGCFWEDFIDLGLQLANFFAFTNSSLNPVIYVFVGRLFRTKVWELYKQCTPKSLAPISSSHRKEIFQLFWRN
UniProtP46663
Protein Data BankN/A
GPCR-HGmod modelP46663
3D structure modelThis predicted structure model is from GPCR-EXP P46663.
BioLiPN/A
Therapeutic Target DatabaseT58589
ChEMBLCHEMBL4308
IUPHAR41
DrugBankBE0005831

Ligand

NameCHEMBL208247
Molecular formulaC26H26F2N4O3
IUPAC namemethyl 2-fluoro-6-[3-fluoro-4-[[[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]amino]methyl]phenyl]benzoate
Molecular weight480.516
Hydrogen bond acceptor8
Hydrogen bond donor1
XlogP3.6
SynonymsBDBM50184198
3,3''-difluoro-4''-{[4-(4-methyl-piperazine-1-carbonyl)-pyridin-2-ylamino]-methyl}-biphenyl-2-carboxylic acid methyl ester
Inchi KeyADQUSMIYDUTJOR-UHFFFAOYSA-N
Inchi IDInChI=1S/C26H26F2N4O3/c1-31-10-12-32(13-11-31)25(33)18-8-9-29-23(15-18)30-16-19-7-6-17(14-22(19)28)20-4-3-5-21(27)24(20)26(34)35-2/h3-9,14-15H,10-13,16H2,1-2H3,(H,29,30)
PubChem CID44411134
ChEMBLCHEMBL208247
IUPHARN/A
BindingDB50184198
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki893.0 nMPMID16529929BindingDB,ChEMBL

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