Reaction Details Report a problem with these data
Target
Fructose-bisphosphate aldolase
Ligand
BDBM96156
Substrate
n/a
IC50
>1110±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:
BDBM96156
Synonyms:
3-Ethyl-5-imino-1-methyl-7-phenyl-2,6-dioxa-bicyclo[2.2.2]octane-4,8,8-tricarbonitrile | 3-azanylidene-5-ethyl-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile | 5-ethyl-3-imino-1-methyl-7-phenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile | MLS000589310 | SMR000212720 | cid_3738250
Type:
Small organic molecule
Emp. Form.:
C18H16N4O2
Mol. Mass.:
320.3452
SMILES:
CCC1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2c1ccccc1 |TLB:8:7:17.12:3.2,1:2:17.12:6.7,THB:18:17:3.2:6.7|
Structure:
Search PDB for entries with ligand similarity: