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GPCR

NameB1 bradykinin receptor
SpeciesHomo sapiens (Human)
GeneBDKRB1
Synonymkinin B1 receptor
bradykinin receptor
BKR1
BK-1 receptor
B1R
[ Show all ]
DiseaseDiabetic macular edema
Rheumatoid arthritis
Pain
Osteoarthritis
Length353
Amino acid sequenceMASSWPPLELQSSNQSQLFPQNATACDNAPEAWDLLHRVLPTFIISICFFGLLGNLFVLLVFLLPRRQLNVAEIYLANLAASDLVFVLGLPFWAENIWNQFNWPFGALLCRVINGVIKANLFISIFLVVAISQDRYRVLVHPMASRRQQRRRQARVTCVLIWVVGGLLSIPTFLLRSIQAVPDLNITACILLLPHEAWHFARIVELNILGFLLPLAAIVFFNYHILASLRTREEVSRTRCGGRKDSKTTALILTLVVAFLVCWAPYHFFAFLEFLFQVQAVRGCFWEDFIDLGLQLANFFAFTNSSLNPVIYVFVGRLFRTKVWELYKQCTPKSLAPISSSHRKEIFQLFWRN
UniProtP46663
Protein Data BankN/A
GPCR-HGmod modelP46663
3D structure modelThis predicted structure model is from GPCR-EXP P46663.
BioLiPN/A
Therapeutic Target DatabaseT58589
ChEMBLCHEMBL4308
IUPHAR41
DrugBankBE0005831

Ligand

NameCHEMBL3038098
Molecular formulaC59H91N19O13S
IUPAC name(2S)-2-[[2-[[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(cyclohexylmethyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight1306.56
Hydrogen bond acceptor18
Hydrogen bond donor15
XlogP-5.9
SynonymsBDBM50408049
Inchi KeyBFUVWSMFTLHCHD-RMQYAMEJSA-N
Inchi IDInChI=1S/C59H91N19O13S/c60-39(16-6-20-67-57(61)62)49(83)73-40(17-7-21-68-58(63)64)52(86)76-23-9-19-44(76)55(89)78-31-37(80)26-45(78)51(85)70-28-47(81)72-42(27-38-15-10-24-92-38)50(84)74-43(33-79)53(87)77-30-36-14-5-4-13-35(36)25-46(77)54(88)75(29-34-11-2-1-3-12-34)32-48(82)71-41(56(90)91)18-8-22-69-59(65)66/h4-5,10,13-15,24,34,37,39-46,79-80H,1-3,6-9,11-12,16-23,25-33,60H2,(H,70,85)(H,71,82)(H,72,81)(H,73,83)(H,74,84)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t37-,39+,40+,41+,42+,43+,44+,45+,46-/m1/s1
PubChem CID73346673
ChEMBLCHEMBL3038098
IUPHARN/A
BindingDB50408049
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
IC50<10000.0 nMPMID8691478BindingDB,ChEMBL

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