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| Reaction Details | |
|---|---|
 | Report a problem with these data |
| Cell Reactant: | BDBM197310 |
| Syringe Reactant: | BDBM197317 |
| Meas. Tech.: | Enzyme Inhibition |
| Entry Date: | 10/24/16 |
| ΔG°: | -7.25±0.0200 (kcal/mole) |
| pH: | 7.4±0 |
| Log10Kb: | 5.30± 4 |
| 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 |
| BDBM197310 | |
| Source: | n/a |
| Purity: | n/a |
| Prep. Method: | n/a |
| Name | BDBM197310 |
| Synonyms: | SAMPL5, CBClip |
| Type | Molecular Host |
| Emp. Form. | C50H56N8O20S4 |
| Mol. Mass. | 1217.283 |
| SMILES | C[C@@]12N3Cc4cc5c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c5cc4CN1C(=O)N1CN4C(=O)N5Cc6cc7c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c7cc6CN6C(=O)N(CN(C3=O)[C@]21C)[C@@]4(C)[C@]56C |r,wU:1.0,80.91,78.87,76.84,(-1.43,3.3,;.04,3.22,;-.31,1.74,;-1.79,1.34,;-3.3,2.51,;-4.64,1.74,;-5.97,2.51,;-7.3,1.74,;-7.28,.2,;-8.61,-.57,;-8.61,-2.11,;-9.94,-2.88,;-9.94,-4.42,;-9.94,-5.96,;-8.4,-4.42,;-11.48,-4.42,;-8.64,2.51,;-8.64,4.05,;-7.3,4.82,;-7.22,6.08,;-8.56,6.85,;-8.56,8.39,;-9.89,9.16,;-9.89,10.7,;-9.89,12.24,;-11.43,10.7,;-8.35,10.7,;-5.97,4.05,;-4.64,4.82,;-3.3,4.05,;-1.79,4.94,;-.31,4.54,;1.03,5.31,;1.03,6.85,;2.36,4.54,;4.02,5.06,;5.52,4.54,;6.86,5.31,;6.86,6.85,;8.19,4.54,;9.68,4.94,;11.19,4.05,;12.52,4.82,;13.86,4.05,;15.19,4.82,;15.22,6.25,;16.55,7.02,;16.55,8.56,;17.89,9.33,;17.89,10.87,;17.89,12.41,;19.43,10.87,;16.35,10.87,;16.52,4.05,;16.52,2.51,;15.19,1.74,;15.22,.14,;16.55,-.63,;16.55,-2.17,;17.89,-2.94,;17.89,-4.48,;17.89,-6.02,;19.43,-4.48,;16.35,-4.48,;13.86,2.51,;12.52,1.74,;11.19,2.51,;9.68,1.34,;8.19,1.74,;6.86,.97,;6.86,-.57,;5.52,1.74,;3.94,.97,;2.36,1.74,;1.03,.97,;1.03,-.57,;1.85,3.22,;3.34,2.83,;6.03,3.22,;4.55,3.62,;7.85,3.22,;9.35,3.19,)| |
| Structure | 
|
| BDBM197317 | |
| Source: | n/a |
| Purity: | n/a |
| Prep. Method: | n/a |
| Name | BDBM197317 |
| Synonyms: | SAMPL5, CBC-G4 |
| Type | Small organic molecule |
| Emp. Form. | C13H12N3 |
| Mol. Mass. | 210.2539 |
| SMILES | Nc1ccc2cc3ccc(N)cc3[nH+]c2c1 |
| Structure | 
|
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