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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Cell Reactant: | Aldose reductase (AR) | ||
| Syringe Reactant: | BDBM16512 | ||
| Meas. Tech.: | Isothermal Titration Calorimetry | ||
| Entry Date: | 07/18/07 | ||
| ΔG°: | -46.7± (kJ/mole) | ||
| pH: | 8±n/a | ||
| Log10Kb: | 8.18± 7.56 | ||
| Temperature: | 298±n/a (K) | ||
| ΔH° : | n/a | ||
| ΔHobs : | -75.5±0.400 (kJ/mole) | ||
| Ionic Strength: | n/a | ||
| no | |||
| Protons Released: | n/a | ||
| ΔCp : | n/a | ||
| Stoich. Param.: | n/a | ||
| ΔS° : | -0.0966± (kJ/mole-K) | ||
| Comments: | n/a | ||
| Citation |  Petrova, T; Steuber, H; Hazemann, I; Cousido-Siah, A; Mitschler, A; Chung, R; Oka, M; Klebe, G; El-Kabbani, O; Joachimiak, A; Podjarny, A Factorizing selectivity determinants of inhibitor binding toward aldose and aldehyde reductases: structural and thermodynamic properties of the aldose reductase mutant Leu300Pro-fidarestat complex. J Med Chem48:5659-65 (2005) [PubMed] Article | ||
| More Info.: | Get all data from this article , ITC RUN data , Solution Info , Data Fit Method , Instrument Info | ||
| Aldose reductase (AR) | |||
| Source: | Human aldose reductase was expressed and purified in E. coli. | ||
| Purity: | n/a | ||
| Prep. Method: | The protein was saturated with an excess of NADP+. Solution was degassed at 293K under vacuum for 10 min. Upon experimental setup, the protein solution in the sample cell was stirred at 400 rpm. | ||
| 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: |
| ||
| BDBM16512 | |||
| Source: | n/a | ||
| Purity: | n/a | ||
| Prep. Method: | n/a | ||
| Name | BDBM16512 | ||
| Synonyms: | (2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidine]-2-carboxamide | (2S,4S)-6-fluoro-2,5-dioxo-2,3-dihydrospiro[chromene-4,4-imidazolidine]-2-carboxamide | CHEMBL84446 | Fidarestat | Fidarestat (1) | ||
| 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 |r| | ||
| Structure | 
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