Reaction Details | |||
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Target | Aldehyde dehydrogenase 1A1 | ||
Ligand | BDBM50459601 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_1766754 (CHEMBL4202001) | ||
Ki | 380±n/a nM | ||
Citation | Huddle, BC; Grimley, E; Buchman, CD; Chtcherbinine, M; Debnath, B; Mehta, P; Yang, K; Morgan, CA; Li, S; Felton, J; Sun, D; Mehta, G; Neamati, N; Buckanovich, RJ; Hurley, TD; Larsen, 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 Chem61:8754-8773 (2018) [PubMed] Article | ||
More Info.: | Get all data from this article, Assay Method | ||
Aldehyde dehydrogenase 1A1 | |||
Name: | Aldehyde dehydrogenase 1A1 | ||
Synonyms: | AL1A1_HUMAN | ALDC | ALDH-E1 | ALDH1 | ALDH1A1 | ALHDII | Aldehyde dehydrogenase 1A1 (ALDH1A1) | Aldehyde dehydrogenase family 1 member A1 | Aldehyde dehydrogenase family 1 member A1 (ALDH1A1) | Aldehyde dehydrogenase, cytosolic | PUMB1 | RALDH 1 | RalDH1 | Retinal dehydrogenase 1 | ||
Type: | Protein | ||
Mol. Mass.: | 54862.21 | ||
Organism: | Homo sapiens (Human) | ||
Description: | n/a | ||
Residue: | 501 | ||
Sequence: |
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BDBM50459601 | |||
n/a | |||
Name | BDBM50459601 | ||
Synonyms: | CHEMBL4217738 | ||
Type | Small organic molecule | ||
Emp. Form. | C19H15FN4OS | ||
Mol. Mass. | 366.412 | ||
SMILES | Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2[nH]ncc2c1=O |(15.24,-30.22,;16.57,-30.99,;17.9,-30.22,;19.24,-30.99,;19.24,-32.53,;17.9,-33.3,;16.57,-32.52,;15.24,-33.28,;15.24,-34.82,;16.58,-35.59,;16.57,-37.13,;17.91,-37.91,;17.9,-39.45,;19.23,-40.22,;20.57,-39.45,;20.56,-37.9,;21.9,-37.13,;19.23,-37.14,;13.91,-35.59,;12.59,-34.82,;11.12,-35.31,;10.21,-34.07,;11.11,-32.82,;12.58,-33.28,;13.91,-32.51,;13.92,-30.96,)| | ||
Structure |