Reaction Details  Report a problem with these data
Cell Reactant:
BDBM36284
Syringe Reactant:
BDBM197285
Meas. Tech.:
Enzyme Inhibition
Entry Date.:
10/23/16
ΔG°:
-40.2±0 (kJ/mole)
pH:
7±0
Log10Kb:
6
Temperature:
300±0 (K)
ΔH° :
-30±1 (kJ/mole)
ΔS° :
0.033±3 (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:
BDBM36284
Synonyms:
BDBM36303 | BDBM36310 | Methyl Viologen-Cucurbit[8]uril Complex (MV-CB[8]) | SAMPL3, H3
Type:
Molecular Host
Emp. Form.:
C48H48N32O16
Mol. Mass.:
1329.0995
SMILES:
O=C1N2CN3C4C5N(CN6C7C8N(CN9C%10C%11N(CN%12C%13C%14N(CN%15C%16C%17N(CN%18C%19C%20N(CN%21C%22C%23N(CN1C1C2N2CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20CN%22C(=O)N%23CN1C2=O)C%21=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.:
C14H20N4
Mol. Mass.:
244.3343
SMILES:
CCCn1c[n+](C)c2cc3n(C)c[n+](C)c3cc12
Structure:
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