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| Reaction Details | |
|---|---|
 | Report a problem with these data |
| Cell Reactant: | BDBM197280 |
| Syringe Reactant: | BDBM197283 |
| Meas. Tech.: | Enzyme Inhibition |
| Entry Date: | 10/23/16 |
| ΔG°: | -44.9±17 (kJ/mole) |
| pH: | 7.4±0 |
| Log10Kb: | 7.81± 6.85 |
| 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; 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 |
| BDBM197280 | |
| Source: | n/a |
| Purity: | n/a |
| Prep. Method: | n/a |
| Name | BDBM197280 |
| Synonyms: | SAMPL3, H1 |
| Type | Molecular Host |
| Emp. Form. | C54H56N12O20 |
| Mol. Mass. | 1193.0908 |
| SMILES | C[C@@]12C3CC4[C@@H]5[C@@H]6N(CN7[C@@H]8[C@@H]9C(CC%10C(=O)N%11Cc%12c(OCC(O)=O)ccc(OCC(O)=O)c%12CN%12C(=O)N(CN9C(=O)N8CN6C(=O)N5CN1C(=O)N1Cc5c(OCC(O)=O)ccc(OCC(O)=O)c5CN(C3=O)[C@]21C)[C@@]%10(C)[C@]%11%12C)C7=O)C4=O |r| |
| Structure | 
|
| BDBM197283 | |
| Source: | n/a |
| Purity: | n/a |
| Prep. Method: | n/a |
| Name | BDBM197283 |
| Synonyms: | SAMPL3, G6 |
| Type | Small organic molecule |
| Emp. Form. | C28H42N4O2 |
| Mol. Mass. | 466.6587 |
| SMILES | CN(CCCCCCN(C)CC(=O)Nc1c(C)cccc1C)CC(=O)Nc1c(C)cccc1C |
| Structure | 
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