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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

NameCHEMBL360500
Molecular formulaC22H21N5O3
IUPAC namemethyl 1-[4-[[[3-[(2-cyanoacetyl)amino]-4-methylpyridin-2-yl]amino]methyl]phenyl]pyrrole-2-carboxylate
Molecular weight403.442
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP3.2
SynonymsBDBM50169824
1-(4-{[3-(2-Cyano-acetylamino)-4-methyl-pyridin-2-ylamino]-methyl}-phenyl)-1H-pyrrole-2-carboxylic acid methyl ester
Inchi KeyCMXQYCQYBLATBT-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H21N5O3/c1-15-10-12-24-21(20(15)26-19(28)9-11-23)25-14-16-5-7-17(8-6-16)27-13-3-4-18(27)22(29)30-2/h3-8,10,12-13H,9,14H2,1-2H3,(H,24,25)(H,26,28)
PubChem CID44391977
ChEMBLCHEMBL360500
IUPHARN/A
BindingDB50169824
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
Ki250.0 nMPMID15993596BindingDB,ChEMBL

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