| Reaction Details |
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 | Report a problem with these data |
| Target | BDBM197309 |
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| Ligand | BDBM197312 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | NMR (OAH or OAMe) |
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| pH | 11.5±n/a |
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| Temperature | 278±n/a K |
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| ΔG° | -9.96±0.08 kJ/mole |
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| Kd | 17900000±899000 nM |
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| 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 |
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| More Info.: | Get all data from this article, Assay Method |
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| |
| BDBM197309 |
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| Name | BDBM197309 |
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| Synonyms: | SAMPL5, OAMe | SAMPL5, TEMOA |
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| Type | Molecular Host |
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| Emp. Form. | C100H72O32 |
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| Mol. Mass. | 1785.6225 |
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| 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 |
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| Structure | 
|
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| BDBM197312 |
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| n/a |
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| Name | BDBM197312 |
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| Synonyms: | SAMPL5, OA-G4 |
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| Type | Small organic molecule |
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| Emp. Form. | C11H14BrO2 |
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| Mol. Mass. | 258.132 |
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| SMILES | n/a |
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| Structure | 
|
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