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Target
Fructose-bisphosphate aldolase
Ligand
BDBM96100
Substrate
n/a
IC50
>9992±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:
BDBM96100
Synonyms:
2-[2-(2-Chloro-acetyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinolin-1-yl]-5-methyl-cyclohexane-1,3-dione | 2-[2-(2-chloranylethanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-5-methyl-cyclohexane-1,3-dione | 2-[2-(2-chloro-1-oxoethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-5-methylcyclohexane-1,3-dione | 2-[2-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-5-methyl-cyclohexane-1,3-quinone | 2-[2-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-5-methylcyclohexane-1,3-dione | MLS000332553 | SMR000221742 | cid_5238865
Type:
Small organic molecule
Emp. Form.:
C20H24ClNO5
Mol. Mass.:
393.861
SMILES:
COc1cc2CCN(C(C3C(=O)CC(C)CC3=O)c2cc1OC)C(=O)CCl |(13.4,5.41,;13.41,3.87,;12.08,3.09,;10.68,3.88,;9.31,3.06,;7.97,3.83,;6.64,3.06,;6.64,1.52,;7.97,.75,;7.97,-.79,;9.31,-1.56,;10.64,-.79,;9.31,-3.1,;7.97,-3.87,;7.97,-5.41,;6.64,-3.1,;6.64,-1.56,;5.12,-1.83,;9.31,1.52,;10.68,.7,;12.08,1.49,;13.41,.71,;14.75,1.48,;5.12,1.79,;4.13,.61,;4.6,3.24,;3.08,3.5,)|
Structure:
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