Reaction Details | |
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Cell Reactant: | BDBM197309 |
Syringe Reactant: | BDBM197313 |
Meas. Tech.: | Enzyme Inhibition |
Entry Date: | 10/24/16 |
ΔG°: | -16.3±0.0800 (kJ/mole) |
pH: | 11.3±0 |
Log10Kb: | 2.86± 1.52 |
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 |
BDBM197309 | |
Source: | n/a |
Purity: | n/a |
Prep. Method: | n/a |
Name | BDBM197309 |
Synonyms: | SAMPL5, OAMe | SAMPL5, TEMOA |
Type | Molecular Host |
Emp. Form. | C100H72O32 |
Mol. Mass. | 1785.6225 |
SMILES | Cc1c2O[C@H]3Oc4c(C)c5O[C@H]6Oc7c(C)c8O[C@H]9Oc%10c(C)c%11O[C@@H](Oc1c1cc2[C@H](CCC(O)=O)c4cc5[C@H](CCC(O)=O)c7cc8[C@H](CCC(O)=O)c%10cc%11[C@@H]1CCC(O)=O)c1cc2Oc4cc(Oc5cc(Oc7cc(Oc8cc(Oc%10cc(Oc%11cc(Oc%12cc(Oc(c2)c1)cc(c%12)C(O)=O)cc3c%11)cc(c%10)C(O)=O)cc6c8)cc(c7)C(O)=O)cc9c5)cc(c4)C(O)=O |
Structure | |
BDBM197313 | |
Source: | n/a |
Purity: | n/a |
Prep. Method: | n/a |
Name | BDBM197313 |
Synonyms: | SAMPL5, OA-G5 |
Type | Small organic molecule |
Emp. Form. | C11H18N |
Mol. Mass. | 164.2668 |
SMILES | C[N+](C)(C)CCc1ccccc1 |
Structure |
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