| Reaction Details |
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 | Report a problem with these data |
| Target | Aldehyde dehydrogenase 1A1 |
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| Ligand | BDBM50456222 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_1755300 (CHEMBL4190060) |
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| Ki | 7.2±n/a nM |
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| 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 Chem61:4883-4903 (2018) [PubMed] Article |
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| More Info.: | Get all data from this article, Assay Method |
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| Aldehyde dehydrogenase 1A1 |
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| Name: | Aldehyde dehydrogenase 1A1 |
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| 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 |
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| Type: | Protein |
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| Mol. Mass.: | 54862.21 |
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| Organism: | Homo sapiens (Human) |
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| Description: | n/a |
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| Residue: | 501 |
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| Sequence: | MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDV
DKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYL
NDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKI
GPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDID
KVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQG
QCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIES
GKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKR
ANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGE
YGFHEYTEVKTVTVKISQKNS
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| BDBM50456222 |
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| n/a |
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| Name | BDBM50456222 |
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| Synonyms: | CHEMBL4206272 |
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| Type | Small organic molecule |
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| Emp. Form. | C25H23FN4O3S |
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| Mol. Mass. | 478.539 |
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| SMILES | CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1-c1ccc(cc1)C1(CC1)C#N |
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| Structure | 
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