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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

NameCHEMBL206982
Molecular formulaC26H26F2N4O5S
IUPAC namemethyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-methylsulfonylpiperazine-1-carbonyl)pyridin-2-yl]amino]methyl]phenyl]benzoate
Molecular weight544.574
Hydrogen bond acceptor10
Hydrogen bond donor1
XlogP2.9
Synonyms3,3''-difluoro-4''-{[5-(4-methanesulfonyl-piperazine-1-carbonyl)-pyridin-2-ylamino]-methyl}-biphenyl-2-carboxylic acid methyl ester
BDBM50184202
Inchi KeyABLYVJOFXZRDEU-UHFFFAOYSA-N
Inchi IDInChI=1S/C26H26F2N4O5S/c1-37-26(34)24-20(4-3-5-21(24)27)17-6-7-18(22(28)14-17)15-29-23-9-8-19(16-30-23)25(33)31-10-12-32(13-11-31)38(2,35)36/h3-9,14,16H,10-13,15H2,1-2H3,(H,29,30)
PubChem CID44411360
ChEMBLCHEMBL206982
IUPHARN/A
BindingDB50184202
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki23.0 nMPMID16529929BindingDB,ChEMBL

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