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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

NameCHEMBL124221
Molecular formulaC45H68Cl2N8O2
IUPAC name2-[2-[bis(cyclohexylamino)methylideneamino]acetyl]-N-[4-[[bis(cyclohexylamino)methylideneamino]methyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;dihydrochloride
Molecular weight823.993
Hydrogen bond acceptor4
Hydrogen bond donor7
XlogPNone
SynonymsN/A
Inchi KeyCWQKKDJUBAYIOJ-UHFFFAOYSA-N
Inchi IDInChI=1S/C45H66N8O2.2ClH/c54-42(31-47-45(51-38-21-9-3-10-22-38)52-39-23-11-4-12-24-39)53-32-35-16-14-13-15-34(35)29-41(53)43(55)48-40-27-25-33(26-28-40)30-46-44(49-36-17-5-1-6-18-36)50-37-19-7-2-8-20-37;;/h13-16,25-28,36-39,41H,1-12,17-24,29-32H2,(H,48,55)(H2,46,49,50)(H2,47,51,52);2*1H
PubChem CID49796627
ChEMBLCHEMBL124221
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.
Partition coefficient log P of this ligand is not available.

Experimental Data

ParameterValueReferenceDatabase source
Inhibition12.0 %Bioorg. Med. Chem. Lett., (1995) 5:4:367ChEMBL

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