Reaction Details Report a problem with these data
Target
Aldo-keto reductase family 1 member B1
Ligand
BDBM16512
Substrate
n/a
Meas. Tech.
SPR Assay
pH
8.5±n/a
Kd
16±0.0 nM
Comments
extracted
Citation
 Rechlin, C; Scheer, F; Terwesten, F; Wulsdorf, T; Pol, E; Fridh, V; Toth, P; Diederich, WE; Heine, A; Klebe, G Price for Opening the Transient Specificity Pocket in Human Aldose Reductase upon Ligand Binding: Structural, Thermodynamic, Kinetic, and Computational Analysis. ACS Chem Biol 12:1397-1415 (2017) [PubMed]  Article 
Target
Name:
Aldo-keto reductase family 1 member B1
Synonyms:
AKR1B1 | ALDR1 | ALDR_HUMAN | ALR2 | AR | Aldo-keto reductase family 1 member B1 (AKR1B1) | Aldose Reductase (ALR2) | Aldose reductase | Aldose reductase (AR)
Type:
Protein
Mol. Mass.:
35855.50
Organism:
Homo sapiens (Human)
Description:
P15121. 4LAU; 2IKI; 4LB4; 2FZD; 2FZ8; 1US0
Residue:
316
Sequence:
MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
  
Inhibitor
Name:
BDBM16512
Synonyms:
(2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidine]-2-carboxamide | (2S,4S)-6-fluoro-2,5-dioxo-2,3-dihydrospiro[chromene-4,4-imidazolidine]-2-carboxamide | CHEMBL84446 | Fidarestat | Fidarestat (1)
Type:
Small organic molecule
Emp. Form.:
C12H10FN3O4
Mol. Mass.:
279.2239
SMILES:
NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1 |r|
Structure:
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