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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

NameCHEMBL227828
Molecular formulaC29H29N3O4S
IUPAC name(3R)-N-[(4R)-7-(aminomethyl)-3,4-dihydro-2H-chromen-4-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
Molecular weight515.628
Hydrogen bond acceptor6
Hydrogen bond donor3
XlogP3.4
SynonymsBDBM50209721
(R)-N-((R)-7-(aminomethyl)chroman-4-yl)-3-(naphthalene-3-sulfonamido)-3-phenylpropanamide
Inchi KeyAPFXRXGTYBRQJC-KAYWLYCHSA-N
Inchi IDInChI=1S/C29H29N3O4S/c30-19-20-10-13-25-26(14-15-36-28(25)16-20)31-29(33)18-27(22-7-2-1-3-8-22)32-37(34,35)24-12-11-21-6-4-5-9-23(21)17-24/h1-13,16-17,26-27,32H,14-15,18-19,30H2,(H,31,33)/t26-,27-/m1/s1
PubChem CID16220913
ChEMBLCHEMBL227828
IUPHARN/A
BindingDB50209721
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50352.0 nMPMID17408249BindingDB,ChEMBL
Ki308.0 nMPMID17408249BindingDB,ChEMBL

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