Reaction Details Report a problem with these data
Target
3-dehydroquinate dehydratase
Ligand
BDBM50468910
Substrate
n/a
Meas. Tech.
ChEMBL_1801597 (CHEMBL4273889)
Ki
19000±n/a nM
Citation
 Marchand, JR; Caflisch, A In silico fragment-based drug design with SEED. Eur J Med Chem 156:907-917 (2018) [PubMed]  Article 
Target
Name:
3-dehydroquinate dehydratase
Synonyms:
AROQ_HELPY | aroQ
Type:
PROTEIN
Mol. Mass.:
18479.08
Organism:
Helicobacter pylori
Description:
ChEMBL_766424
Residue:
167
Sequence:
MKILVIQGPNLNMLGHRDPRLYGMVTLDQIHEIMQTFVKQGNLDVELEFFQTNFEGEIIDKIQESVGSDYEGIIINPGAFSHTSIAIADAIMLAGKPVIEVHLTNIQAREEFRKNSYTGAACGGVIMGFGPLGYNMALMAMVNILAEMKAFQEAQKNNPNNPINNQK
  
Inhibitor
Name:
BDBM50468910
Synonyms:
CHEMBL4286047
Type:
Small organic molecule
Emp. Form.:
C17H21N3O5
Mol. Mass.:
347.3657
SMILES:
CC(C)[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(O)=O |r|
Structure:
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