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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

NameCHEMBL256793
Molecular formulaC21H23F2NO4
IUPAC namemethyl 2-[4-[[(2-ethyl-2-hydroxybutanoyl)amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
Molecular weight391.415
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP3.7
SynonymsBDBM50371329
Inchi KeyBRSJKNBMTBOEAF-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H23F2NO4/c1-4-21(27,5-2)20(26)24-12-14-10-9-13(11-17(14)23)15-7-6-8-16(22)18(15)19(25)28-3/h6-11,27H,4-5,12H2,1-3H3,(H,24,26)
PubChem CID44455227
ChEMBLCHEMBL256793
IUPHARN/A
BindingDB50371329
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki1090.0 nMPMID18061443BindingDB,ChEMBL

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