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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

NameCHEMBL2372164
Molecular formulaC50H72N17O11+
IUPAC name4-[(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-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropyl]benzenediazonium
Molecular weight1087.23
Hydrogen bond acceptor15
Hydrogen bond donor12
XlogP-4.1
SynonymsN/A
Inchi KeyBPDHQKYOEBXDEC-FDISYFBBSA-O
Inchi IDInChI=1S/C50H71N17O11/c51-32(11-4-20-57-49(52)53)45(74)67-24-8-15-39(67)47(76)66-23-6-13-37(66)43(72)59-27-40(69)60-34(25-29-9-2-1-3-10-29)41(70)63-36(28-68)46(75)65-22-7-14-38(65)44(73)62-35(26-30-16-18-31(64-56)19-17-30)42(71)61-33(48(77)78)12-5-21-58-50(54)55/h1-3,9-10,16-19,32-39,68H,4-8,11-15,20-28,51H2,(H13-,52,53,54,55,57,58,59,60,61,62,63,69,70,71,72,73,77,78)/p+1/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
PubChem CID73356276
ChEMBLCHEMBL2372164
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
ED5025.0 nMPMID6118437ChEMBL
pD7.73 MPMID6118437ChEMBL
Relative affinity9.0 %PMID6118437ChEMBL

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