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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

NameCHEMBL3038102
Molecular formulaC58H89N19O13S
IUPAC name(2S)-2-[[(2S)-1-[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]-benzylamino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight1292.53
Hydrogen bond acceptor18
Hydrogen bond donor15
XlogP-6.5
SynonymsBDBM50408055
Inchi KeyQJCPFCVGLREGMA-YGGXVMMGSA-N
Inchi IDInChI=1S/C58H89N19O13S/c59-37(15-6-20-66-56(60)61)48(82)71-38(16-7-21-67-57(62)63)53(87)75-23-9-19-43(75)54(88)76-30-35(79)26-44(76)50(84)69-28-46(80)70-40(27-36-14-10-24-91-36)49(83)73-41(32-78)52(86)74(29-33-11-2-1-3-12-33)31-47(81)77-42-18-5-4-13-34(42)25-45(77)51(85)72-39(55(89)90)17-8-22-68-58(64)65/h1-3,10-12,14,24,34-35,37-45,78-79H,4-9,13,15-23,25-32,59H2,(H,69,84)(H,70,80)(H,71,82)(H,72,85)(H,73,83)(H,89,90)(H4,60,61,66)(H4,62,63,67)(H4,64,65,68)/t34?,35-,37+,38+,39+,40+,41+,42?,43+,44+,45+/m1/s1
PubChem CID73346675
ChEMBLCHEMBL3038102
IUPHARN/A
BindingDB50408055
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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