Cell Reactant:
BDBM11
Syringe Reactant:
BDBM50091035
Meas. Tech.:
ITC
Entry Date.:
10/07/10
ΔG°:
-5.9±1.1 (kJ/mole)
pH:
6.9±0
Log10Kb:
0.1
Temperature:
298±0 (K)
ΔH° :
-5.7±1.8 (kJ/mole)
ΔS° :
0.001±0.007 (kJ/mole-K)
Comments:
First trial
Citation
 Rekharsky, BDGoldberg, RNSchwarz, FPTewari, YBRoss, PDYamashoji, YInoue, Y Thermodynamic and Nuclear Magnetic Resonance Study of the Interactions of alpha-and beta-Cyclodextrin with Model Substances: Phenethylamine, Ephedrines, and Related Substances J Am Chem Soc 117:8830-40 (1995)  
Cell React
Source:
7585-39-9 (Sigma)
Name:
BDBM11
Synonyms:
beta-cyclodextrin | betadex
Type:
Molecular Host
Emp. Form.:
C42H70O35
Mol. Mass.:
1134.9842
SMILES:
[H][C@]1(CO)O[C@]2([H])O[C@]3([H])[C@@]([H])(CO)O[C@]([H])(O[C@]4([H])[C@@]([H])(CO)O[C@]([H])(O[C@]5([H])[C@@]([H])(CO)O[C@]([H])(O[C@]6([H])[C@@]([H])(CO)O[C@]([H])(O[C@]7([H])[C@@]([H])(CO)O[C@]([H])(O[C@]8([H])[C@@]([H])(CO)O[C@]([H])(O[C@@]1([H])[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]8([H])O)[C@]([H])(O)[C@@]7([H])O)[C@]([H])(O)[C@@]6([H])O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O
Structure:
Search PDB for entries with ligand similarity:
Syringe React
Name:
BDBM50091035
Synonyms:
2-(4-Hydroxy-3-methoxy-phenyl)-ethyl-ammonium(3-methoxytyramine) | 3-O-methyldopamine
Type:
Small organic molecule
Emp. Form.:
C9H14NO2
Mol. Mass.:
168.2124
SMILES:
COc1cc(CC[NH3+])ccc1O
Structure:
Search PDB for entries with ligand similarity: