Reaction Details  Report a problem with these data
Cell Reactant:
BDBM197287
Syringe Reactant:
BDBM50055166
Meas. Tech.:
Enzyme Inhibition
Entry Date.:
2016-10-24
ΔG°:
-5.07±0.01 (kcal/mole)
pH:
11.3000±0.0000
Log10Kb:
2
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:
BDBM197287
Synonyms:
SAMPL4, OA
Type:
Molecular Host
Emp. Form.:
n/a
Mol. Mass.:
n/a
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:
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Syringe React
Name:
BDBM50055166
Synonyms:
CHEMBL150054 | CHEMBL136229 | Hexyl-trimethyl-ammonium; iodide | SAMPL5, OA-G3
Type:
Small organic molecule
Emp. Form.:
n/a
Mol. Mass.:
n/a
SMILES:
CCCCCC[N+](C)(C)C
Structure:
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