Reaction Details Report a problem with these data
Target
Aldo-keto reductase family 1 member B1
Ligand
BDBM50089423
Substrate
n/a
Meas. Tech.
ChEMBL_457959 (CHEMBL924228)
IC50
570±n/a nM
Citation
 Ferrari, AM; Degliesposti, G; Sgobba, M; Rastelli, G Validation of an automated procedure for the prediction of relative free energies of binding on a set of aldose reductase inhibitors. Bioorg Med Chem 15:7865-77 (2007) [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:
BDBM50089423
Synonyms:
(2R,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE | (2R,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide | 6-fluoro-2'',5''-dioxo-(2R,4''S)-spiro[3,4-dihydro-2H-chromene-4,4''-(1''H,2''H-imidazole)]-2-carboxamide | 6-fluoro-2',5'-dioxo-(2R,4'S)-spiro[3,4-dihydro-2H-chromene-4,4'-(1'H,2'H-imidazole)]-2-carboxamide | CHEMBL84060
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
Structure:
Search PDB for entries with ligand similarity: