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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Cell Reactant: | Aldose reductase (AR) | ||
| Syringe Reactant: | BDBM228824 | ||
| Meas. Tech.: | Enzyme Inhibition | ||
| Entry Date: | 05/30/17 | ||
| ΔG°: | -31.5±0.5 (kJ/mole) | ||
| pH: | 8±0 | ||
| Log10Kb: | 8.55± 7.11 | ||
| Temperature: | 298±0 (K) | ||
| ΔH° : | -46.2±0.700 (kJ/mole) | ||
| ΔHobs: | n/a | ||
| Ionic Strength: | n/a | ||
| n/a | |||
| Protons Released: | n/a | ||
| ΔCp : | n/a | ||
| Stoich. Param.: | n/a | ||
| ΔS° : | 0.0493±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: |
| ||
| BDBM228824 | |||
| Source: | n/a | ||
| Purity: | n/a | ||
| Prep. Method: | n/a | ||
| Name | BDBM228824 | ||
| Synonyms: | 2-(5-Fluoro-2-(prop-2-yn-1-ylcarbamoyl)phenoxy)acetic acid (5) | ||
| Type | Small organic molecule | ||
| Emp. Form. | C12H10FNO4 | ||
| Mol. Mass. | 251.2105 | ||
| SMILES | OC(=O)COc1cc(F)ccc1C(=O)NCC#C | ||
| Structure | 
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