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GPCR

NameB2 bradykinin receptor
SpeciesHomo sapiens (Human)
GeneBDKRB2
SynonymB2R
B2BRA
BK-2 receptor
B2BKR
B2 receptor
[ Show all ]
DiseaseUnspecified
Cancer
Hereditary angioedema
Inflammatory disease
Osteoarthritis
[ Show all ]
Length391
Amino acid sequenceMFSPWKISMFLSVREDSVPTTASFSADMLNVTLQGPTLNGTFAQSKCPQVEWLGWLNTIQPPFLWVLFVLATLENIFVLSVFCLHKSSCTVAEIYLGNLAAADLILACGLPFWAITISNNFDWLFGETLCRVVNAIISMNLYSSICFLMLVSIDRYLALVKTMSMGRMRGVRWAKLYSLVIWGCTLLLSSPMLVFRTMKEYSDEGHNVTACVISYPSLIWEVFTNMLLNVVGFLLPLSVITFCTMQIMQVLRNNEMQKFKEIQTERRATVLVLVVLLLFIICWLPFQISTFLDTLHRLGILSSCQDERIIDVITQIASFMAYSNSCLNPLVYVIVGKRFRKKSWEVYQGVCQKGGCRSEPIQMENSMGTLRTSISVERQIHKLQDWAGSRQ
UniProtP30411
Protein Data BankN/A
GPCR-HGmod modelP30411
3D structure modelThis predicted structure model is from GPCR-EXP P30411.
BioLiPN/A
Therapeutic Target DatabaseT23714
ChEMBLCHEMBL3157
IUPHAR42
DrugBankBE0003513

Ligand

NameCHEMBL133186
Molecular formulaC32H31Cl2N5O4
IUPAC name4-[(E)-3-[[2-[2,4-dichloro-3-[[2-(2,5-dimethylpyrrol-1-yl)pyridin-3-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
Molecular weight620.531
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP5.2
Synonyms4-((E)-2-{[({2,4-Dichloro-3-[2-(2,5-dimethyl-pyrrol-1-yl)-pyridin-3-yloxymethyl]-phenyl}-methyl-carbamoyl)-methyl]-carbamoyl}-vinyl)-N-methyl-benzamide
BDBM50067286
Inchi KeyCRVYTVKMJIWJCS-LFIBNONCSA-N
Inchi IDInChI=1S/C32H31Cl2N5O4/c1-20-7-8-21(2)39(20)31-27(6-5-17-36-31)43-19-24-25(33)14-15-26(30(24)34)38(4)29(41)18-37-28(40)16-11-22-9-12-23(13-10-22)32(42)35-3/h5-17H,18-19H2,1-4H3,(H,35,42)(H,37,40)/b16-11+
PubChem CID10699094
ChEMBLCHEMBL133186
IUPHARN/A
BindingDB50067286
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
IC50350.0 nMPMID9767643BindingDB
IC502000.0 nMPMID9767643ChEMBL
IC503500.0 nMPMID9767643BindingDB,ChEMBL

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