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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

NameCHEMBL426681
Molecular formulaC32H30F2N4O3
IUPAC namemethyl 2-[4-[[[5-(4-benzylpiperazine-1-carbonyl)pyridin-2-yl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
Molecular weight556.614
Hydrogen bond acceptor8
Hydrogen bond donor1
XlogP5.1
SynonymsBDBM50184171
4''-{[5-(4-benzyl-piperazine-1-carbonyl)-pyridin-2-ylamino]-methyl}-3,3''-difluoro-biphenyl-2-carboxylic acid methyl ester
Inchi KeyAQTHFBFIIZVTTQ-UHFFFAOYSA-N
Inchi IDInChI=1S/C32H30F2N4O3/c1-41-32(40)30-26(8-5-9-27(30)33)23-10-11-24(28(34)18-23)19-35-29-13-12-25(20-36-29)31(39)38-16-14-37(15-17-38)21-22-6-3-2-4-7-22/h2-13,18,20H,14-17,19,21H2,1H3,(H,35,36)
PubChem CID44411080
ChEMBLCHEMBL426681
IUPHARN/A
BindingDB50184171
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
Ki26.0 nMPMID16529929BindingDB,ChEMBL

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