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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

NameCHEMBL1939770
Molecular formulaC22H22N4O5S
IUPAC name2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4R)-2-oxo-3,4-dihydro-1H-quinolin-4-yl]acetamide
Molecular weight454.501
Hydrogen bond acceptor6
Hydrogen bond donor3
XlogP0.3
SynonymsBDBM50362351
Inchi KeyAZKIYTNOVXKABQ-RTBURBONSA-N
Inchi IDInChI=1S/C22H22N4O5S/c1-14-6-8-15(9-7-14)32(30,31)26-11-10-23-22(29)19(26)13-21(28)25-18-12-20(27)24-17-5-3-2-4-16(17)18/h2-11,18-19H,12-13H2,1H3,(H,23,29)(H,24,27)(H,25,28)/t18-,19-/m1/s1
PubChem CID57400937
ChEMBLCHEMBL1939770
IUPHARN/A
BindingDB50362351
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC5096.0 nMPMID22197141BindingDB,ChEMBL

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