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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

NameCHEMBL208386
Molecular formulaC28H39N3O3S
IUPAC name2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
Molecular weight497.698
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP3.9
SynonymsSCHEMBL14518529
BDBM50182243
N-((R)-6-((tert-butylamino)methyl)-1,2,3,4-tetrahydronaphthalen-1-yl)-2-((S)-1-(phenylsulfonyl)piperidin-2-yl)acetamide
Inchi KeyCCIFTGGLGDFHPB-JYFHCDHNSA-N
Inchi IDInChI=1S/C28H39N3O3S/c1-28(2,3)29-20-21-15-16-25-22(18-21)10-9-14-26(25)30-27(32)19-23-11-7-8-17-31(23)35(33,34)24-12-5-4-6-13-24/h4-6,12-13,15-16,18,23,26,29H,7-11,14,17,19-20H2,1-3H3,(H,30,32)/t23-,26+/m0/s1
PubChem CID44410143
ChEMBLCHEMBL208386
IUPHARN/A
BindingDB50182243
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC501700.0 nMPMID16464576BindingDB,ChEMBL
IC502400.0 nMPMID16464576BindingDB,ChEMBL

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