Reaction Details  Report a problem with these data
Cell Reactant:
BDBM36281
Syringe Reactant:
BDBM197293
Meas. Tech.:
Enzyme Inhibition
Entry Date.:
2016-10-24
ΔG°:
-7.89±0.1 (kcal/mole)
pH:
7.4000±0.0000
Log10Kb:
5.1
Temperature:
298.0000±0.0000 (K)
Citation
 Muddana, HS; Fenley, AT; Mobley, DL; Gilson, MK The SAMPL4 host-guest blind prediction challenge: an overview. J Comput Aided Mol Des 28:305-17 (2014) [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:
BDBM197293
Synonyms:
SAMPL4, C6
Type:
Small organic molecule
Emp. Form.:
n/a
Mol. Mass.:
n/a
SMILES:
[NH3+][C@H]1CC[C@H](O)CC1 |r,wU:1.0,wD:4.4,(-1.51,.94,;-2.85,.17,;-2.85,-1.37,;-4.18,-2.14,;-5.51,-1.37,;-6.85,-2.14,;-5.51,.17,;-4.18,.94,)|
Structure:
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