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| Reaction Details | |
|---|---|
 | Report a problem with these data |
| Cell Reactant: | BDBM197287 |
| Syringe Reactant: | BDBM50055166 |
| Meas. Tech.: | Enzyme Inhibition |
| Entry Date: | 10/24/16 |
| ΔG°: | -21.2±0.0400 (kJ/mole) |
| pH: | 11.3±0 |
| Log10Kb: | 3.71± 1.95 |
| Temperature: | 298±0 (K) |
| ΔH° : | n/a |
| ΔHobs: | n/a |
| Ionic Strength: | n/a |
| n/a | |
| Protons Released: | n/a |
| ΔCp : | n/a |
| Stoich. Param.: | n/a |
| ΔS° : | n/a |
| Comments: | n/a |
| Citation |  Yin, J; Henriksen, NM; Slochower, DR; Shirts, MR; Chiu, MW; Mobley, DL; Gilson, MK Overview of the SAMPL5 host-guest challenge: Are we doing better? J Comput Aided Mol Des31:1-19 (2016) [PubMed] Article |
| More Info.: | Get all data from this article , ITC RUN data , Solution Info , Instrument Info |
| BDBM197287 | |
| Source: | n/a |
| Purity: | n/a |
| Prep. Method: | n/a |
| Name | BDBM197287 |
| Synonyms: | SAMPL4, OA |
| Type | Molecular Host |
| Emp. Form. | C96H64O32 |
| Mol. Mass. | 1729.5162 |
| SMILES | OC(=O)CC[C@H]1c2cc3[C@@H](CCC(O)=O)c4cc5[C@@H](CCC(O)=O)c6cc7[C@@H](CCC(O)=O)c8cc1c1O[C@@H]9Oc2cc3O[C@@H]2Oc4cc5O[C@@H]3Oc6cc7O[C@H](Oc8c1)c1cc4Oc5cc(Oc6cc(Oc7cc(Oc8cc(Oc%10cc(Oc%11cc(Oc%12cc(Oc(c4)c1)cc(c%12)C(O)=O)cc3c%11)cc(c%10)C(O)=O)cc2c8)cc(c7)C(O)=O)cc9c6)cc(c5)C(O)=O |
| Structure | 
|
| BDBM50055166 | |
| Source: | n/a |
| Purity: | n/a |
| Prep. Method: | n/a |
| Name | BDBM50055166 |
| Synonyms: | CHEMBL136229 | CHEMBL150054 | Hexyl-trimethyl-ammonium; iodide | SAMPL5, OA-G3 |
| Type | Small organic molecule |
| Emp. Form. | C9H22N |
| Mol. Mass. | 144.2771 |
| SMILES | CCCCCC[N+](C)(C)C |
| Structure | 
|
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