Reaction Details 
Report a problem with these data
Report a problem with these dataCell Reactant:
Aldose reductase (AR)
Syringe Reactant:
BDBM228822
Meas. Tech.:
Enzyme Inhibition
Entry Date.:
05/30/17
ΔG°:
-43.5±0.3 (kJ/mole)
pH:
8±0
Log10Kb:
9.7
Temperature:
298±0 (K)
ΔH° :
-55.8±0.2 (kJ/mole)
ΔS° :
0.0413±0.002 (kJ/mole-K)
Comments:
Displacement titration with 4 as a Weak Ligand
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 More Info.:
Cell React
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
Syringe React
Name:
BDBM228822
Synonyms:
ALR2 inhibitor, 11
Type:
Small organic molecule
Emp. Form.:
C22H18N2O6
Mol. Mass.:
406.3881
SMILES:
OC(=O)COc1ccc(cc1C(=O)NCc1cccc(c1)[N+]([O-])=O)-c1ccccc1
Structure:
