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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

NameCHEMBL208210
Molecular formulaC31H28F2N4O3
IUPAC namemethyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-phenylpiperazine-1-carbonyl)pyridin-2-yl]amino]methyl]phenyl]benzoate
Molecular weight542.587
Hydrogen bond acceptor8
Hydrogen bond donor1
XlogP5.4
SynonymsBDBM50184177
3,3''-difluoro-4''-{[5-(4-phenyl-piperazine-1-carbonyl)-pyridin-2-ylamino]-methyl}-biphenyl-2-carboxylic acid methyl ester
Inchi KeyAKJUJRLIQNQUAA-UHFFFAOYSA-N
Inchi IDInChI=1S/C31H28F2N4O3/c1-40-31(39)29-25(8-5-9-26(29)32)21-10-11-22(27(33)18-21)19-34-28-13-12-23(20-35-28)30(38)37-16-14-36(15-17-37)24-6-3-2-4-7-24/h2-13,18,20H,14-17,19H2,1H3,(H,34,35)
PubChem CID44411245
ChEMBLCHEMBL208210
IUPHARN/A
BindingDB50184177
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
Ki62.0 nMPMID16529929BindingDB,ChEMBL

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