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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

NameCHEMBL206246
Molecular formulaC26H39N5O3S
IUPAC nameN-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]acetamide
Molecular weight501.69
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP2.3
SynonymsBDBM50182244
N-((R)-6-((tert-butylamino)methyl)-1,2,3,4-tetrahydronaphthalen-1-yl)-2-((S)-1-(1-methyl-1H-imidazol-4-ylsulfonyl)piperidin-2-yl)acetamide
Inchi KeyASMAGMCDASTQOH-JTHBVZDNSA-N
Inchi IDInChI=1S/C26H39N5O3S/c1-26(2,3)28-16-19-11-12-22-20(14-19)8-7-10-23(22)29-24(32)15-21-9-5-6-13-31(21)35(33,34)25-17-30(4)18-27-25/h11-12,14,17-18,21,23,28H,5-10,13,15-16H2,1-4H3,(H,29,32)/t21-,23+/m0/s1
PubChem CID44410059
ChEMBLCHEMBL206246
IUPHARN/A
BindingDB50182244
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50<40000.0 nMPMID16464576BindingDB,ChEMBL
IC50<100000.0 nMPMID16464576BindingDB,ChEMBL

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