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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

NameCHEMBL389054
Molecular formulaC30H34F3N3O4S
IUPAC name(3R)-N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanamide
Molecular weight589.674
Hydrogen bond acceptor9
Hydrogen bond donor3
XlogP4.5
Synonyms(R)-N-((R)-7-((tert-butylamino)methyl)chroman-4-yl)-3-phenyl-3-(4-(trifluoromethyl)phenylsulfonamido)propanamide
BDBM50209734
SCHEMBL4141142
Inchi KeyBPKYYZPRHKGIFL-CLJLJLNGSA-N
Inchi IDInChI=1S/C30H34F3N3O4S/c1-29(2,3)34-19-20-9-14-24-25(15-16-40-27(24)17-20)35-28(37)18-26(21-7-5-4-6-8-21)36-41(38,39)23-12-10-22(11-13-23)30(31,32)33/h4-14,17,25-26,34,36H,15-16,18-19H2,1-3H3,(H,35,37)/t25-,26-/m1/s1
PubChem CID16220989
ChEMBLCHEMBL389054
IUPHARN/A
BindingDB50209734
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50330.0 nMPMID17408249BindingDB,ChEMBL
Ki77.6 nMPMID17408249BindingDB,ChEMBL

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