Reaction Details  Report a problem with these data
Cell Reactant:
BDBM197287
Syringe Reactant:
BDBM197306
Meas. Tech.:
Enzyme Inhibition
Entry Date.:
10/24/16
ΔG°:
-32±0.4 (kJ/mole)
pH:
9.2±0
Log10Kb:
4.6
Temperature:
298±0 (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:
BDBM197287
Synonyms:
SAMPL4, OA
Type:
Molecular Host
Emp. Form.:
C96H64O32
Mol. Mass.:
1729.5162
SMILES:
OC(=O)CC[C@H]1c2cc3[C@@H](CCC(O)=O)c4cc5[C@@H](CCC(O)=O)c6cc7[C@@H](CCC(O)=O)c8cc1c1O[C@@H]9Oc2cc3O[C@@H]2Oc4cc5O[C@@H]3Oc6cc7O[C@H](Oc8c1)c1cc4Oc5cc(Oc6cc(Oc7cc(Oc8cc(Oc%10cc(Oc%11cc(Oc%12cc(Oc(c4)c1)cc(c%12)C(O)=O)cc3c%11)cc(c%10)C(O)=O)cc2c8)cc(c7)C(O)=O)cc9c6)cc(c5)C(O)=O
Structure:
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Syringe React
Name:
BDBM197306
Synonyms:
SAMPL4, O7
Type:
Small organic molecule
Emp. Form.:
C8H14O2
Mol. Mass.:
142.1956
SMILES:
C[C@H]1CC[C@@H](CC1)C(O)=O |r,wU:4.7,wD:1.0,(-11.11,-3.91,;-11.11,-2.37,;-9.78,-1.6,;-9.78,-.06,;-11.11,.72,;-12.44,-.06,;-12.44,-1.6,;-11.11,2.26,;-9.78,3.03,;-12.44,3.03,)|
Structure:
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