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| Reaction Details | |
|---|---|
 | Report a problem with these data |
| Cell Reactant: | BDBM36281 |
| Syringe Reactant: | BDBM197293 |
| Meas. Tech.: | Enzyme Inhibition |
| Entry Date: | 10/24/16 |
| ΔG°: | -7.89±0.100 (kcal/mole) |
| pH: | 7.4±0 |
| Log10Kb: | 5.81± 5.08 |
| 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 |  Muddana, HS; Fenley, AT; Mobley, DL; Gilson, MK The SAMPL4 host-guest blind prediction challenge: an overview. J Comput Aided Mol Des28:305-17 (2014) [PubMed] Article |
| More Info.: | Get all data from this article , ITC RUN data , Solution Info , Instrument Info |
| BDBM36281 | |
| Source: | n/a |
| Purity: | n/a |
| Prep. Method: | n/a |
| Name | BDBM36281 |
| Synonyms: | BDBM197279 | cucurbit[7]uril |
| Type | Molecular Host |
| Emp. Form. | C42H42N28O14 |
| Mol. Mass. | 1162.9621 |
| SMILES | O=C1N2CN3[C@@H]4[C@@H]5N(CN6[C@@H]7[C@@H]8N(CN9[C@@H]%10[C@@H]%11N(CN%12[C@@H]%13[C@@H]%14N(CN%15[C@@H]%16[C@@H]%17N(CN%18[C@@H]%19[C@@H]%20N(CN1[C@@H]1[C@H]2N2CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20CN1C2=O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O |
| Structure | 
|
| BDBM197293 | |
| Source: | n/a |
| Purity: | n/a |
| Prep. Method: | n/a |
| Name | BDBM197293 |
| Synonyms: | SAMPL4, C6 |
| Type | Small organic molecule |
| Emp. Form. | C6H14NO |
| Mol. Mass. | 116.1809 |
| SMILES | [NH3+][C@H]1CC[C@H](O)CC1 |r,wU:1.0,wD:4.4,(-1.51,.94,;-2.85,.17,;-2.85,-1.37,;-4.18,-2.14,;-5.51,-1.37,;-6.85,-2.14,;-5.51,.17,;-4.18,.94,)| |
| Structure | 
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