Target
Aldehyde dehydrogenase family 1 member A3
Ligand
BDBM50459585
Substrate
n/a
Meas. Tech.
ChEMBL_1766763 (CHEMBL4202010)
IC50
>10000±n/a nM
Citation
 Huddle, BCGrimley, EBuchman, CDChtcherbinine, MDebnath, BMehta, PYang, KMorgan, CALi, SFelton, JSun, DMehta, GNeamati, NBuckanovich, RJHurley, TDLarsen, SD Structure-Based Optimization of a Novel Class of Aldehyde Dehydrogenase 1A (ALDH1A) Subfamily-Selective Inhibitors as Potential Adjuncts to Ovarian Cancer Chemotherapy. J Med Chem 61:8754-8773 (2018) [PubMed]  Article 
Target
Name:
Aldehyde dehydrogenase family 1 member A3
Synonyms:
AL1A3_HUMAN | ALDH1A3 | ALDH6 | Aldehyde dehydrogenase 6 | Aldehyde dehydrogenase family 1 member A3 | RALDH-3 | RalDH3 | Retinaldehyde dehydrogenase 3
Type:
PROTEIN
Mol. Mass.:
56110.85
Organism:
Homo sapiens (Human)
Description:
ChEMBL_109700
Residue:
512
Sequence:
MATANGAVENGQPDRKPPALPRPIRNLEVKFTKIFINNEWHESKSGKKFATCNPSTREQICEVEEGDKPDVDKAVEAAQVAFQRGSPWRRLDALSRGRLLHQLADLVERDRATLAALETMDTGKPFLHAFFIDLEGCIRTLRYFAGWADKIQGKTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLVWKLAPALCCGNTMVLKPAEQTPLTALYLGSLIKEAGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVKEAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYSEFVRRSVEYAKKRPVGDPFDVKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDKGLFIKPTVFSEVTDNMRIAKEEIFGPVQPILKFKSIEEVIKRANSTDYGLTAAVFTKNLDKALKLASALESGTVWINCYNALYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLGDKNP
  
Inhibitor
Name:
BDBM50459585
Synonyms:
CHEMBL4204754
Type:
Small organic molecule
Emp. Form.:
C23H21FN4OS
Mol. Mass.:
420.502
SMILES:
Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2n(CC3CC3)ncc2c1=O |(39.75,-33.17,;41.08,-33.94,;42.41,-33.17,;43.75,-33.95,;43.75,-35.49,;42.41,-36.25,;41.08,-35.48,;39.75,-36.24,;39.75,-37.78,;41.08,-38.55,;42.42,-37.78,;43.75,-38.55,;43.74,-40.09,;45.08,-40.86,;46.41,-40.09,;46.41,-38.55,;47.74,-37.77,;45.08,-37.78,;38.42,-38.54,;37.09,-37.78,;35.63,-38.25,;35.15,-39.72,;33.65,-40.04,;32.19,-39.57,;32.51,-41.08,;34.72,-37.01,;35.63,-35.76,;37.09,-36.24,;38.42,-35.46,;38.42,-33.92,)|
Structure:
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