Reaction Details Report a problem with these data
Target
Fructose-bisphosphate aldolase
Ligand
BDBM96185
Substrate
n/a
IC50
1349±n/a nM
Citation
 PubChem, PC Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis PubChem Bioassay (2013)[AID] 
Target
Name:
Fructose-bisphosphate aldolase
Synonyms:
ALF_MYCTU | FBP aldolase | FBPA | Fructose-1,6-bisphosphate aldolase | Fructose-1,6-bisphosphate aldolase (FBA) | Fructose-bisphosphate aldolase | Probable fructose-bisphosphate aldolase Fba | fba
Type:
Protein
Mol. Mass.:
36539.01
Organism:
Mycobacterium tuberculosis (strain H37Rv)
Description:
P9WQA3
Residue:
344
Sequence:
MPIATPEVYAEMLGQAKQNSYAFPAINCTSSETVNAAIKGFADAGSDGIIQFSTGGAEFGSGLGVKDMVTGAVALAEFTHVIAAKYPVNVALHTDHCPKDKLDSYVRPLLAISAQRVSKGGNPLFQSHMWDGSAVPIDENLAIAQELLKAAAAAKIILEIEIGVVGGEEDGVANEINEKLYTSPEDFEKTIEALGAGEHGKYLLAATFGNVHGVYKPGNVKLRPDILAQGQQVAAAKLGLPADAKPFDFVFHGGSGSLKSEIEEALRYGVVKMNVDTDTQYAFTRPIAGHMFTNYDGVLKVDGEVGVKKVYDPRSYLKKAEASMSQRVVQACNDLHCAGKSLTH
  
Inhibitor
Name:
BDBM96185
Synonyms:
2-[3-cyano-6-(4-methoxyphenyl)-4-phenyl-pyridin-2-yl]sulfanylethanoic acid | 2-[3-cyano-6-(4-methoxyphenyl)-4-phenylpyridin-2-yl]sulfanylacetic acid | 2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]thio]acetic acid | 2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridyl]thio]acetic acid | MLS001180879 | SMR000476010 | cid_1047171 | {[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl}acetic acid
Type:
Small organic molecule
Emp. Form.:
C21H16N2O3S
Mol. Mass.:
376.428
SMILES:
COc1ccc(cc1)-c1cc(-c2ccccc2)c(C#N)c(SCC(O)=O)n1
Structure:
Search PDB for entries with ligand similarity: