Cell Reactant:
BDBM197287
Syringe Reactant:
BDBM197308
Meas. Tech.:
Enzyme Inhibition
Entry Date.:
10/24/16
ΔG°:
-27.7±0.08 (kJ/mole)
pH:
9.2±0
Log10Kb:
3.3
Temperature:
298±0 (K)
Citation
 Muddana, HSFenley, ATMobley, DLGilson, 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:
Search PDB for entries with ligand similarity:
Syringe React
Name:
BDBM197308
Synonyms:
SAMPL4, O9
Type:
Small organic molecule
Emp. Form.:
C8H14O2
Mol. Mass.:
142.1956
SMILES:
OC(=O)C1CCCCCC1
Structure:
Search PDB for entries with ligand similarity: