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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

NameCHEMBL3038094
Molecular formulaC57H87N19O13S
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]-cyclopentylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight1278.5
Hydrogen bond acceptor18
Hydrogen bond donor15
XlogP-7.0
SynonymsBDBM50408053
Inchi KeyNQKCYHZQUCLNAV-URAHEWLWSA-N
Inchi IDInChI=1S/C57H87N19O13S/c58-37(15-5-19-65-55(59)60)47(81)71-38(16-6-20-66-56(61)62)50(84)73-22-8-18-42(73)52(86)76-29-35(78)25-43(76)49(83)68-27-45(79)70-40(26-36-14-9-23-90-36)48(82)72-41(31-77)51(85)75-28-33-11-2-1-10-32(33)24-44(75)53(87)74(34-12-3-4-13-34)30-46(80)69-39(54(88)89)17-7-21-67-57(63)64/h1-2,9-11,14,23,34-35,37-44,77-78H,3-8,12-13,15-22,24-31,58H2,(H,68,83)(H,69,80)(H,70,79)(H,71,81)(H,72,82)(H,88,89)(H4,59,60,65)(H4,61,62,66)(H4,63,64,67)/t35-,37+,38+,39+,40+,41+,42+,43+,44-/m1/s1
PubChem CID73351264
ChEMBLCHEMBL3038094
IUPHARN/A
BindingDB50408053
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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