Reaction Details Report a problem with these data
Target
Elastase
Ligand
BDBM50311180
Substrate
n/a
Meas. Tech.
ChEMBL_619859 (CHEMBL1107602)
pH
7.2±n/a
Ki
25000±n/a nM
Comments
extracted
Citation
 Cathcart, GR; Gilmore, BF; Greer, B; Harriott, P; Walker, B Inhibitor profiling of the Pseudomonas aeruginosa virulence factor LasB using N-alpha mercaptoamide template-based inhibitors. Bioorg Med Chem Lett 19:6230-2 (2009) [PubMed]  Article 
Target
Name:
Elastase
Synonyms:
ELAS_PSEAE | Pseudolysin | lasB
Type:
PROTEIN
Mol. Mass.:
53687.94
Organism:
Pseudomonas aeruginosa
Description:
ChEMBL_619859
Residue:
498
Sequence:
MKKVSTLDLLFVAIMGVSPAAFAADLIDVSKLPSKAAQGAPGPVTLQAAVGAGGADELKAIRSTTLPNGKQVTRYEQFHNGVRVVGEAITEVKGPGKSVAAQRSGHFVANIAADLPGSTTAAVSAEQVLAQAKSLKAQGRKTENDKVELVIRLGENNIAQLVYNVSYLIPGEGLSRPHFVIDAKTGEVLDQWEGLAHAEAGGPGGNQKIGKYTYGSDYGPLIVNDRCEMDDGNVITVDMNSSTDDSKTTPFRFACPTNTYKQVNGAYSPLNDAHFFGGVVFKLYRDWFGTSPLTHKLYMKVHYGRSVENAYWDGTAMLFGDGATMFYPLVSLDVAAHEVSHGFTEQNSGLIYRGQSGGMNEAFSDMAGEAAEFYMRGKNDFLIGYDIKKGSGALRYMDQPSRDGRSIDNASQYYNGIDVHHSSGVYNRAFYLLANSPGWDTRKAFEVFVDANRYYWTATSNYNSGACGVIRSAQNRNYSAADVTRAFSTVGVTCPSAL
  
Inhibitor
Name:
BDBM50311180
Synonyms:
(S)-2-((S)-3-(1H-indol-3-yl)-2-(2-mercaptoacetamido)propanamido)-5-guanidinopentanamide | CHEMBL1078046
Type:
Small organic molecule
Emp. Form.:
C19H27N7O3S
Mol. Mass.:
433.528
SMILES:
NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CS)C(N)=O |r,wU:11.23,wD:7.7,(23.21,-8.56,;21.88,-7.79,;20.54,-8.56,;21.88,-6.25,;20.54,-5.48,;20.54,-3.94,;19.21,-3.17,;19.21,-1.63,;17.88,-.86,;16.54,-1.63,;16.54,-3.17,;15.21,-.86,;15.21,.68,;16.54,1.45,;17.94,.83,;18.97,1.98,;18.2,3.3,;18.68,4.76,;17.66,5.91,;16.15,5.59,;15.67,4.13,;16.7,2.99,;13.88,-1.63,;12.54,-.86,;12.54,.68,;11.21,-1.63,;9.87,-.86,;20.54,-.86,;21.88,-1.63,;20.54,.68,)|
Structure:
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