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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

NameCHEMBL525092
Molecular formulaC30H34N4O5S
IUPAC name2-[(2R)-1-(benzenesulfonyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]acetamide
Molecular weight562.685
Hydrogen bond acceptor7
Hydrogen bond donor3
XlogP2.9
SynonymsBDBM50272454
N-((R)-7-((tert-butylamino)methyl)chroman-4-yl)-2-((R)-3-oxo-1-(phenylsulfonyl)-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide
Inchi KeyCHQXHFLJVYXJOZ-ZEQKJWHPSA-N
Inchi IDInChI=1S/C30H34N4O5S/c1-30(2,3)31-19-20-13-14-22-23(15-16-39-27(22)17-20)32-28(35)18-26-29(36)33-24-11-7-8-12-25(24)34(26)40(37,38)21-9-5-4-6-10-21/h4-14,17,23,26,31H,15-16,18-19H2,1-3H3,(H,32,35)(H,33,36)/t23-,26-/m1/s1
PubChem CID44587188
ChEMBLCHEMBL525092
IUPHARN/A
BindingDB50272454
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC500.37 nMPMID18674903BindingDB,ChEMBL
Ki1.8 nMPMID18674903BindingDB,ChEMBL

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