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GPCR

NameB2 bradykinin receptor
SpeciesRattus norvegicus (Rat)
GeneBdkrb2
SynonymB2 receptor
B2BKR
B2BRA
BK-2 receptor
BK2R
[ Show all ]
DiseaseN/A for non-human GPCRs
Length396
Amino acid sequenceMDTRSSLCPKTQAVVAVFWGPGCHLSTCIEMFNITTQALGSAHNGTFSEVNCPDTEWWSWLNAIQAPFLWVLFLLAALENIFVLSVFCLHKTNCTVAEIYLGNLAAADLILACGLPFWAITIANNFDWLFGEVLCRVVNTMIYMNLYSSICFLMLVSIDRYLALVKTMSMGRMRGVRWAKLYSLVIWSCTLLLSSPMLVFRTMKDYREEGHNVTACVIVYPSRSWEVFTNMLLNLVGFLLPLSIITFCTVRIMQVLRNNEMKKFKEVQTEKKATVLVLAVLGLFVLCWFPFQISTFLDTLLRLGVLSGCWNERAVDIVTQISSYVAYSNSCLNPLVYVIVGKRFRKKSREVYQAICRKGGCMGESVQMENSMGTLRTSISVDRQIHKLQDWAGNKQ
UniProtP25023
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL2501
IUPHAR42
DrugBankN/A

Ligand

NameCHEMBL3616880
Molecular formulaC91H123N23O18S
IUPAC name(2S)-2-[[1-[(3R)-2-[(2S)-2-[[2-[[2-[[1-[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-carbamimidamidopentanoic acid
Molecular weight1859.19
Hydrogen bond acceptor23
Hydrogen bond donor22
XlogP-1.5
SynonymsBDBM50121663
Inchi KeyNVXLMOYGLXOHMT-ZYXOGHOBSA-N
Inchi IDInChI=1S/C91H123N23O18S/c92-61(41-54-31-33-58(116)34-32-54)83(126)110-38-14-29-70(110)81(124)108-66(43-53-19-5-2-6-20-53)78(121)107-65(42-52-17-3-1-4-18-52)77(120)104-62(25-11-35-99-89(93)94)76(119)105-63(26-12-36-100-90(95)96)84(127)111-39-15-30-71(111)86(129)113-50-59(117)46-72(113)80(123)102-48-75(118)103-67(47-60-24-16-40-133-60)79(122)109-68(51-115)85(128)112-49-57-23-8-7-21-55(57)44-74(112)87(130)114-69-28-10-9-22-56(69)45-73(114)82(125)106-64(88(131)132)27-13-37-101-91(97)98/h1-8,16-21,23-24,31-34,40,56,59,61-74,115-117H,9-15,22,25-30,35-39,41-51,92H2,(H,102,123)(H,103,118)(H,104,120)(H,105,119)(H,106,125)(H,107,121)(H,108,124)(H,109,122)(H,131,132)(H4,93,94,99)(H4,95,96,100)(H4,97,98,101)/t56?,59?,61-,62+,63-,64-,65-,66-,67?,68-,69?,70-,71-,72?,73?,74+/m0/s1
PubChem CID122189856
ChEMBLCHEMBL3616880
IUPHARN/A
BindingDB50121663
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
Ki<10000.0 nMPMID26316468BindingDB,ChEMBL

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