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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

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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

NameCHEMBL562296
Molecular formulaC23H19ClN4O3
IUPAC name[5-chloro-4-[2-methyl-4-(2-methylpyrazol-3-yl)quinoline-8-carbonyl]pyridin-3-yl]methyl acetate
Molecular weight434.88
Hydrogen bond acceptor6
Hydrogen bond donor0
XlogP3.2
Synonymsacetic acid 5-chloro-4-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-3-ylmethyl ester
BDBM50293895
Inchi KeyBGENDLLDJMRBOQ-UHFFFAOYSA-N
Inchi IDInChI=1S/C23H19ClN4O3/c1-13-9-18(20-7-8-26-28(20)3)16-5-4-6-17(22(16)27-13)23(30)21-15(12-31-14(2)29)10-25-11-19(21)24/h4-11H,12H2,1-3H3
PubChem CID45267862
ChEMBLCHEMBL562296
IUPHARN/A
BindingDB50293895
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC506.0 nMPMID19552431BindingDB,ChEMBL
IC50260.0 nMPMID19552431BindingDB,ChEMBL

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