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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Cell Reactant: | Aldose reductase (AR) | ||
| Syringe Reactant: | BDBM16233 | ||
| Meas. Tech.: | Isothermal Titration Calorimetry | ||
| Entry Date: | 06/09/07 | ||
| ΔG°: | -35.4± (kJ/mole) | ||
| pH: | 8±n/a | ||
| Log10Kb: | 6.22± 5.53 | ||
| Temperature: | 298±n/a (K) | ||
| ΔH° : | n/a | ||
| ΔHobs : | -25.6±1.20 (kJ/mole) | ||
| Ionic Strength: | n/a | ||
| no | |||
| Protons Released: | n/a | ||
| ΔCp : | n/a | ||
| Stoich. Param.: | n/a | ||
| ΔS° : | 0.0329± (kJ/mole-K) | ||
| Comments: | n/a | ||
| Citation |  Steuber, H; Heine, A; Klebe, G Structural and thermodynamic study on aldose reductase: nitro-substituted inhibitors with strong enthalpic binding contribution. J Mol Biol368:618-38 (2007) [PubMed] Article | ||
| More Info.: | Get all data from this article , ITC RUN data , Solution Info , Data Fit Method , Instrument Info | ||
| Aldose reductase (AR) | |||
| Source: | Protein was expressed and purified from 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: |
| ||
| BDBM16233 | |||
| Source: | Compound was purchased from Chempur, Karlsruhe, Germany. | ||
| Purity: | n/a | ||
| Prep. Method: | n/a | ||
| Name | BDBM16233 | ||
| Synonyms: | 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid | BTB02809 | Ligand 1 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C12H11N3O5 | ||
| Mol. Mass. | 277.2328 | ||
| SMILES | OC(=O)CCCc1nc([n-][o+]1)-c1cccc(c1)[N+]([O-])=O | ||
| Structure | 
| ||
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