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| Reaction Details | |
|---|---|
 | Report a problem with these data |
| Cell Reactant: | BDBM36284 |
| Syringe Reactant: | BDBM197286 |
| Meas. Tech.: | Enzyme Inhibition |
| Entry Date: | 10/23/16 |
| ΔG°: | -9±2.75 (kcal/mole) |
| pH: | 7±0 |
| Log10Kb: | 6.56± 4.60 |
| Temperature: | 300±0 (K) |
| ΔH° : | -4.31±0.100 (kcal/mole) |
| ΔHobs: | n/a |
| Ionic Strength: | n/a |
| n/a | |
| Protons Released: | n/a |
| ΔCp : | n/a |
| Stoich. Param.: | n/a |
| ΔS° : | 0.0200±1 (kcal/mole-K) |
| Comments: | n/a |
| Citation |  Muddana, HS; Varnado, CD; Bielawski, CW; Urbach, AR; Isaacs, L; Geballe, MT; Gilson, MK Blind prediction of host-guest binding affinities: a new SAMPL3 challenge. J Comput Aided Mol Des26:475-87 (2012) [PubMed] Article |
| More Info.: | Get all data from this article , ITC RUN data , Solution Info , Instrument Info |
| BDBM36284 | |
| Source: | n/a |
| Purity: | n/a |
| Prep. Method: | n/a |
| Name | BDBM36284 |
| Synonyms: | BDBM36303 | BDBM36310 | Methyl Viologen-Cucurbit[8]uril Complex (MV-CB[8]) | SAMPL3, H3 |
| Type | Molecular Host |
| Emp. Form. | C48H48N32O16 |
| Mol. Mass. | 1329.0995 |
| SMILES | O=C1N2CN3C4C5N(CN6C7C8N(CN9C%10C%11N(CN%12C%13C%14N(CN%15C%16C%17N(CN%18C%19C%20N(CN%21C%22C%23N(CN1C1C2N2CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20CN%22C(=O)N%23CN1C2=O)C%21=O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O |
| Structure | 
|
| BDBM197286 | |
| Source: | n/a |
| Purity: | n/a |
| Prep. Method: | n/a |
| Name | BDBM197286 |
| Synonyms: | SAMPL3, G9 |
| Type | Small organic molecule |
| Emp. Form. | C18H28N4 |
| Mol. Mass. | 300.4406 |
| SMILES | CCCc1n(C)c2cc3[n+](C)c(CCC)n(C)c3cc2[n+]1C |
| Structure | 
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