Reaction Details  Report a problem with these data
Cell Reactant:
Aldose reductase (AR)
Syringe Reactant:
BDBM228824
Meas. Tech.:
Enzyme Inhibition
Entry Date.:
2017-05-30
ΔG°:
-7.54±0.12 (kcal/mole)
pH:
8.0000±0.0000
Log10Kb:
7.1
Temperature:
298.0000±0.0000 (K)
ΔH° :
-11.05±0.17 (kJ/mole)
ΔS° :
0.01±0 (kJ/mole-K)
Comments:
Direct titration
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 
Cell React
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
  
Syringe React
Name:
BDBM228824
Synonyms:
2-(5-Fluoro-2-(prop-2-yn-1-ylcarbamoyl)phenoxy)acetic acid (5)
Type:
Small organic molecule
Emp. Form.:
TBD
Mol. Mass.:
TBD
SMILES:
TBD
Structure:
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