Reaction Details  Report a problem with these data
Cell Reactant:
BDBM36281
Syringe Reactant:
BDBM197285
Meas. Tech.:
Enzyme Inhibition
Entry Date.:
2016-10-23
ΔG°:
-6.12±0 (kcal/mole)
pH:
7.0000±0.0000
Log10Kb:
4.7
Temperature:
300.0000±0.0000 (K)
ΔH° :
-8.61±0.48 (kJ/mole)
ΔS° :
-0.01±1.91 (kJ/mole-K)
Citation
 Muddana, HS; Varnado, CD; Bielawski, CW; Urbach, AR; Isaacs, L; Geballe, MT; Gilson, MK Blind prediction of host-guest binding affinities: a new SAMPL3 challenge. J Comput Aided Mol Des 26:475-87 (2012) [PubMed]  Article
Cell React
Name:
BDBM36281
Synonyms:
BDBM197279 | cucurbit[7]uril
Type:
Molecular Host
Emp. Form.:
n/a
Mol. Mass.:
n/a
SMILES:
O=C1N2CN3[C@@H]4[C@@H]5N(CN6[C@@H]7[C@@H]8N(CN9[C@@H]%10[C@@H]%11N(CN%12[C@@H]%13[C@@H]%14N(CN%15[C@@H]%16[C@@H]%17N(CN%18[C@@H]%19[C@@H]%20N(CN1[C@@H]1[C@H]2N2CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20CN1C2=O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O
Structure:
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Syringe React
Name:
BDBM197285
Synonyms:
SAMPL3, G8
Type:
Small organic molecule
Emp. Form.:
n/a
Mol. Mass.:
n/a
SMILES:
CCCn1c[n+](C)c2cc3n(C)c[n+](C)c3cc12
Structure:
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