Reaction Details | |||
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Cell Reactant: | Aldose reductase (AR) | ||
Syringe Reactant: | BDBM16315 | ||
Meas. Tech.: | Isothermal Titration Calorimetry | ||
Entry Date: | 07/02/07 | ||
ΔG°: | -34.5± (kJ/mole) | ||
pH: | n/a | ||
Log10Kb: | 6.04± 5.48 | ||
Temperature: | 298±n/a (K) | ||
ΔH° : | n/a | ||
ΔHobs: | n/a | ||
Ionic Strength: | n/a | ||
yes | |||
Protons Released: | n/a | ||
ΔCp : | n/a | ||
Stoich. Param.: | n/a | ||
ΔS° : | n/a | ||
Comments: | n/a | ||
Citation | Steuber, H; Zentgraf, M; Podjarny, A; Heine, A; Klebe, G High-resolution crystal structure of aldose reductase complexed with the novel sulfonyl-pyridazinone inhibitor exhibiting an alternative active site anchoring group. J Mol Biol356:45-56 (2006) [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: |
| ||
BDBM16315 | |||
Source: | Provided by Pfizer, Inc., Groton, CT | ||
Purity: | n/a | ||
Prep. Method: | n/a | ||
Name | BDBM16315 | ||
Synonyms: | 6-[(5-chloro-3-methyl-1-benzofuran-2-)sulfonyl]-2,3-dihydropyridazin-3-one | 6-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl]pyridazin-3(2H)-one | 62P | CHEMBL240725 | CP-744809 | Heterocyclic Sulfonylpyridazinone, 19m | Pyridazinone | benzofuran, 24 | ||
Type | Small organic molecule | ||
Emp. Form. | C13H9ClN2O4S | ||
Mol. Mass. | 324.74 | ||
SMILES | Cc1c(oc2ccc(Cl)cc12)S(=O)(=O)c1ccc(=O)[nH]n1 | ||
Structure |
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