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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

NameCHEMBL2372151
Molecular formulaC44H61N11O11
IUPAC name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
Molecular weight920.038
Hydrogen bond acceptor13
Hydrogen bond donor10
XlogP-3.7
SynonymsN/A
Inchi KeyCANPOJPMUJUBJA-POFDKVPJSA-N
Inchi IDInChI=1S/C44H61N11O11/c45-29(10-4-18-48-44(46)47)40(62)55-21-7-13-35(55)42(64)54-20-5-11-33(54)38(60)49-24-36(58)50-30(22-27-14-16-28(57)17-15-27)37(59)52-32(25-56)41(63)53-19-6-12-34(53)39(61)51-31(43(65)66)23-26-8-2-1-3-9-26/h1-3,8-9,14-17,29-35,56-57H,4-7,10-13,18-25,45H2,(H,49,60)(H,50,58)(H,51,61)(H,52,59)(H,65,66)(H4,46,47,48)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
PubChem CID73348658
ChEMBLCHEMBL2372151
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
Alpha E1.0 -PMID6118437ChEMBL
pD6.06 MPMID6118437ChEMBL
Relative affinity8.0 %PMID6118437ChEMBL

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