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Target
Shiga toxin subunit A
Ligand
BDBM50199482
Substrate
n/a
Meas. Tech.
ChEMBL_1621657 (CHEMBL3863940)
IC50
7960±n/a nM
Citation
 Chauhan, V; Chaudhary, D; Pathak, U; Saxena, N; Dhaked, RK In Silico Discovery and Validation of Amide Based Small Molecule Targeting the Enzymatic Site of Shiga Toxin. J Med Chem 59:10763-10773 (2016) [PubMed]  Article 
Target
Name:
Shiga toxin subunit A
Synonyms:
STXA_SHIDY | Shiga toxin subunit A | stxA
Type:
PROTEIN
Mol. Mass.:
34823.39
Organism:
Shigella dysenteriae
Description:
ChEMBL_116947
Residue:
315
Sequence:
MKIIIFRVLTFFFVIFSVNVVAKEFTLDFSTAKTYVDSLNVIRSAIGTPLQTISSGGTSLLMIDSGTGDNLFAVDVRGIDPEEGRFNNLRLIVERNNLYVTGFVNRTNNVFYRFADFSHVTFPGTTAVTLSGDSSYTTLQRVAGISRTGMQINRHSLTTSYLDLMSHSGTSLTQSVARAMLRFVTVTAEALRFRQIQRGFRTTLDDLSGRSYVMTAEDVDLTLNWGRLSSVLPDYHGQDSVRVGRISFGSINAILGSVALILNCHHHASRVARMASDEFPSMCPADGRVRGITHNKILWDSSTLGAILMRRTISS
  
Inhibitor
Name:
BDBM50199482
Synonyms:
CHEMBL3963596
Type:
Small organic molecule
Emp. Form.:
C17H19N3O3S
Mol. Mass.:
345.416
SMILES:
[O-][N+](=O)c1ccc(cc1)C(=O)NCCNCCSc1ccccc1
Structure:
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