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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

NameCHEMBL216618
Molecular formulaC49H69N15O12S
IUPAC name2-[(3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-1-[(2S)-1-[(2R)-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
Molecular weight1092.24
Hydrogen bond acceptor16
Hydrogen bond donor13
XlogP-5.6
SynonymsH-DArg-Arg-Pro-Hyp-Gly-Igl-Ser-D-BT-OH(JMV1638)
D00FAE
JMV 1638
BDBM50089309
Inchi KeyBBKUNIDRTSPPPW-XBNUIVHSSA-N
Inchi IDInChI=1S/C49H69N15O12S/c50-30(10-5-15-55-48(51)52)41(70)58-31(11-6-16-56-49(53)54)45(74)62-17-7-13-35(62)47(76)63-22-29(66)20-36(63)43(72)57-21-38(67)61-40(28-18-26-8-1-2-9-27(26)19-28)44(73)59-32(24-65)42(71)60-33-25-77-37-14-4-3-12-34(37)64(46(33)75)23-39(68)69/h1-4,8-9,12,14,28-33,35-36,40,65-66H,5-7,10-11,13,15-25,50H2,(H,57,72)(H,58,70)(H,59,73)(H,60,71)(H,61,67)(H,68,69)(H4,51,52,55)(H4,53,54,56)/t29?,30?,31-,32+,33-,35+,36+,40?/m1/s1
PubChem CID44316621
ChEMBLCHEMBL216618
IUPHARN/A
BindingDB50089309
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
Ki5.6 nMPMID10882364BindingDB,ChEMBL

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