Reaction Details Report a problem with these data
Target
Aldo-keto reductase family 1 member B1
Ligand
BDBM228819
Substrate
n/a
Meas. Tech.
SPR Assay
pH
8.5000±n/a
Kd
5.5±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:
AR | Aldose reductase | Aldose Reductase (ALR2) | Aldo-keto reductase family 1 member B1 (AKR1B1) | ALDR_HUMAN | AKR1B1 | ALDR1 | ALR2 | Aldose reductase (AR)
Type:
Protein
Mol. Mass.:
35855.50
Organism:
Human
Description:
P15121. 4LAU; 2IKI; 4LB4; 2FZD; 2FZ8; 1US0
Residue:
316
Sequence:
MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
  
Inhibitor
Name:
BDBM228819
Synonyms:
Minalrestat (2)
Type:
Small organic molecule
Emp. Form.:
n/a
Mol. Mass.:
n/a
SMILES:
c1cc2c(cc1F)[C@@]3(CC(=O)NC3=O)C(=O)N(C2=O)Cc4ccc(cc4F)Br
Structure:
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