Reaction Details | |
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Report a problem with these data | |
Cell Reactant: | BDBM197287 |
Syringe Reactant: | BDBM197312 |
Meas. Tech.: | Enzyme Inhibition |
Entry Date: | 10/24/16 |
ΔG°: | -39.2±11.4 (kJ/mole) |
pH: | 11.5±0 |
Log10Kb: | 6.87± 4.60 |
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 | |
BDBM197312 | |
Source: | n/a |
Purity: | n/a |
Prep. Method: | n/a |
Name | BDBM197312 |
Synonyms: | SAMPL5, OA-G4 |
Type | Small organic molecule |
Emp. Form. | C11H14BrO2 |
Mol. Mass. | 258.132 |
SMILES | n/a |
Structure |
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