Reaction Details | |||
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Cell Reactant: | Aldose reductase (AR) | ||
Syringe Reactant: | BDBM228825 | ||
Meas. Tech.: | Enzyme Inhibition | ||
Entry Date: | 05/30/17 | ||
ΔG°: | -41.5±0.400 (kJ/mole) | ||
pH: | 8±0 | ||
Log10Kb: | 10.3± 9.44 | ||
Temperature: | 298±0 (K) | ||
ΔH° : | -54±1 (kJ/mole) | ||
ΔHobs: | n/a | ||
Ionic Strength: | n/a | ||
n/a | |||
Protons Released: | n/a | ||
ΔCp : | n/a | ||
Stoich. Param.: | n/a | ||
ΔS° : | 0.0419±0.00370 (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 Biol12:1397-1415 (2017) [PubMed] Article | ||
More Info.: | Get all data from this article , ITC RUN data | ||
Aldose reductase (AR) | |||
Source: | n/a | ||
Purity: | n/a | ||
Prep. Method: | n/a | ||
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: |
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BDBM228825 | |||
Source: | n/a | ||
Purity: | n/a | ||
Prep. Method: | n/a | ||
Name | BDBM228825 | ||
Synonyms: | 2-(2-((Benzo[d]thiazol-2-ylmethyl)carbamoyl)-5-fluorophenoxy)acetic acid (7) | ||
Type | Small organic molecule | ||
Emp. Form. | C17H13FN2O4S | ||
Mol. Mass. | 360.36 | ||
SMILES | OC(=O)COc1cc(F)ccc1C(=O)NCc1nc2ccccc2s1 | ||
Structure |
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