Cell Reactant:
BDBM197310
Syringe Reactant:
BDBM197316
Meas. Tech.:
Enzyme Inhibition
Entry Date.:
10/24/16
ΔG°:
-16.8±0.1 (kJ/mole)
pH:
7.4±0
Log10Kb:
1.7
Temperature:
298±0 (K)
Citation
 Yin, JHenriksen, NMSlochower, DRShirts, MRChiu, MWMobley, DLGilson, 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:
BDBM197310
Synonyms:
SAMPL5, CBClip
Type:
Molecular Host
Emp. Form.:
C50H56N8O20S4
Mol. Mass.:
1217.283
SMILES:
C[C@@]12N3Cc4cc5c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c5cc4CN1C(=O)N1CN4C(=O)N5Cc6cc7c(OCCCS([O-])(=O)=O)ccc(OCCCS([O-])(=O)=O)c7cc6CN6C(=O)N(CN(C3=O)[C@]21C)[C@@]4(C)[C@]56C |r,wU:1.0,80.91,78.87,76.84,(-1.43,3.3,;.04,3.22,;-.31,1.74,;-1.79,1.34,;-3.3,2.51,;-4.64,1.74,;-5.97,2.51,;-7.3,1.74,;-7.28,.2,;-8.61,-.57,;-8.61,-2.11,;-9.94,-2.88,;-9.94,-4.42,;-9.94,-5.96,;-8.4,-4.42,;-11.48,-4.42,;-8.64,2.51,;-8.64,4.05,;-7.3,4.82,;-7.22,6.08,;-8.56,6.85,;-8.56,8.39,;-9.89,9.16,;-9.89,10.7,;-9.89,12.24,;-11.43,10.7,;-8.35,10.7,;-5.97,4.05,;-4.64,4.82,;-3.3,4.05,;-1.79,4.94,;-.31,4.54,;1.03,5.31,;1.03,6.85,;2.36,4.54,;4.02,5.06,;5.52,4.54,;6.86,5.31,;6.86,6.85,;8.19,4.54,;9.68,4.94,;11.19,4.05,;12.52,4.82,;13.86,4.05,;15.19,4.82,;15.22,6.25,;16.55,7.02,;16.55,8.56,;17.89,9.33,;17.89,10.87,;17.89,12.41,;19.43,10.87,;16.35,10.87,;16.52,4.05,;16.52,2.51,;15.19,1.74,;15.22,.14,;16.55,-.63,;16.55,-2.17,;17.89,-2.94,;17.89,-4.48,;17.89,-6.02,;19.43,-4.48,;16.35,-4.48,;13.86,2.51,;12.52,1.74,;11.19,2.51,;9.68,1.34,;8.19,1.74,;6.86,.97,;6.86,-.57,;5.52,1.74,;3.94,.97,;2.36,1.74,;1.03,.97,;1.03,-.57,;1.85,3.22,;3.34,2.83,;6.03,3.22,;4.55,3.62,;7.85,3.22,;9.35,3.19,)|
Structure:
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Syringe React
Name:
BDBM197316
Synonyms:
SAMPL5, CBC-G3
Type:
Small organic molecule
Emp. Form.:
C10H30N4
Mol. Mass.:
206.3698
SMILES:
[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]
Structure:
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