Reaction Details  Report a problem with these data
Cell Reactant:
BDBM197310
Syringe Reactant:
BDBM197319
Meas. Tech.:
Enzyme Inhibition
Entry Date.:
2016-10-24
ΔG°:
-8.66±0.05 (kcal/mole)
pH:
7.4000±0.0000
Log10Kb:
5.3
Temperature:
298.0000±0.0000 (K)
Citation
 Yin, J; Henriksen, NM; Slochower, DR; Shirts, MR; Chiu, MW; Mobley, DL; Gilson, 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.:
n/a
Mol. Mass.:
n/a
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@]12C)[C@]4(C)[C@@]56C
Structure:
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Syringe React
Name:
BDBM197319
Synonyms:
SAMPL5, CBC-G6
Type:
Small organic molecule
Emp. Form.:
n/a
Mol. Mass.:
n/a
SMILES:
C[NH+](C)CCn1c(=O)c2ccc3c4c(ccc(c24)c1=O)c(=O)n(CC[NH+](C)C)c3=O
Structure:
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