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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

NameCHEMBL447392
Molecular formulaC33H43ClN4O5S
IUPAC nameN-[(2-chlorophenyl)methyl]-2-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylamino]acetamide
Molecular weight643.24
Hydrogen bond acceptor8
Hydrogen bond donor1
XlogP5.0
SynonymsBDBM50254456
N-(2-chlorobenzyl)-2-(N-(4-isobutoxy-3-methoxybenzyl)-4-((4-methylpiperazin-1-yl)methyl)phenylsulfonamido)acetamide
Inchi KeyAPARDBNFWVLXJI-UHFFFAOYSA-N
Inchi IDInChI=1S/C33H43ClN4O5S/c1-25(2)24-43-31-14-11-27(19-32(31)42-4)22-38(23-33(39)35-20-28-7-5-6-8-30(28)34)44(40,41)29-12-9-26(10-13-29)21-37-17-15-36(3)16-18-37/h5-14,19,25H,15-18,20-24H2,1-4H3,(H,35,39)
PubChem CID25181410
ChEMBLCHEMBL447392
IUPHARN/A
BindingDB50254456
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki11.0 nMPMID20369879, PMID19014884BindingDB,ChEMBL
Ki37.0 nMPMID20369879, PMID19014884BindingDB,ChEMBL

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