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Target
Aldehyde dehydrogenase, mitochondrial
Ligand
BDBM50456247
Substrate
n/a
Meas. Tech.
ChEMBL_1755235 (CHEMBL4189995)
IC50
5000±n/a nM
Citation
 Yang, SM; Martinez, NJ; Yasgar, A; Danchik, C; Johansson, C; Wang, Y; Baljinnyam, B; Wang, AQ; Xu, X; Shah, P; Cheff, D; Wang, XS; Roth, J; Lal-Nag, M; Dunford, JE; Oppermann, U; Vasiliou, V; Simeonov, A; Jadhav, A; Maloney, DJ Discovery of Orally Bioavailable, Quinoline-Based Aldehyde Dehydrogenase 1A1 (ALDH1A1) Inhibitors with Potent Cellular Activity. J Med Chem 61:4883-4903 (2018) [PubMed]  Article 
Target
Name:
Aldehyde dehydrogenase, mitochondrial
Synonyms:
ALDH class 2 | ALDH-E2 | ALDHI | Aldehyde dehydrogenase (ALDH2) | ALDH2_HUMAN | ALDH2 | ALDM
Type:
Enzyme
Mol. Mass.:
56382.67
Organism:
Human
Description:
P05091
Residue:
517
Sequence:
MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS
  
Inhibitor
Name:
BDBM50456247
Synonyms:
CHEMBL4213848
Type:
Small organic molecule
Emp. Form.:
C30H30FN5O2
Mol. Mass.:
511.6
SMILES:
Fc1ccc2ncc(C(=O)N3CCN(CC3)C(=O)C3CC3)c(N3CCC(CC3)(C#N)c3ccccc3)c2c1
Structure:
Search PDB for entries with ligand similarity: