| Reaction Details |
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 | Report a problem with these data |
| Target | Aldehyde dehydrogenase 1A1 |
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| Ligand | BDBM30972 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_1473980 (CHEMBL3419576) |
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| IC50 | 800±n/a nM |
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| Citation |  Morgan, CA; Hurley, TD Characterization of two distinct structural classes of selective aldehyde dehydrogenase 1A1 inhibitors. J Med Chem58:1964-75 (2015) [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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| BDBM30972 |
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| n/a |
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| Name | BDBM30972 |
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| Synonyms: | 8-[[4-(2-furoyl)piperazino]methyl]-7-isoamyl-1,3-dimethyl-xanthine | 8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione | 8-[[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione | 8-[[4-[2-furanyl(oxo)methyl]-1-piperazinyl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione | MLS000101916 | SMR000016478 | cid_4894361 |
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| Type | Small organic molecule |
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| Emp. Form. | C22H30N6O4 |
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| Mol. Mass. | 442.5114 |
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| SMILES | CC(C)CCn1c(CN2CCN(CC2)C(=O)c2ccco2)nc2n(C)c(=O)n(C)c(=O)c12 |
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| Structure | 
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