Reaction Details  Report a problem with these data
Cell Reactant:
BDBM197309
Syringe Reactant:
BDBM50340078
Meas. Tech.:
Enzyme Inhibition
Entry Date.:
2016-10-24
ΔG°:
-5.05±0.02 (kcal/mole)
pH:
11.3000±0.0000
Log10Kb:
2.6
Temperature:
298.0000±0.0000 (K)
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 Des 31:1-19 (2016) [PubMed]  Article 
Cell React
Name:
BDBM197309
Synonyms:
SAMPL5, OAMe | SAMPL5, TEMOA
Type:
Molecular Host
Emp. Form.:
n/a
Mol. Mass.:
n/a
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:
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Syringe React
Name:
BDBM50340078
Synonyms:
sodium 4-cyanobenzoate | CHEMBL1762660 | SAMPL5, OA-G2
Type:
Small organic molecule
Emp. Form.:
C8H4NNaO2
Mol. Mass.:
n/a
SMILES:
[O-]C(=O)c1ccc(cc1)C#N
Structure:
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