Reaction Details  Report a problem with these data
Cell Reactant:
BDBM197309
Syringe Reactant:
BDBM50055166
Meas. Tech.:
Enzyme Inhibition
Entry Date.:
2016-10-24
ΔG°:
-5.96±0.12 (kcal/mole)
pH:
11.3000±0.0000
Log10Kb:
3.8
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:
BDBM197309
Synonyms:
SAMPL5, OAMe | SAMPL5, TEMOA
Type:
Molecular Host
Emp. Form.:
TBD
Mol. Mass.:
TBD
SMILES:
TBD
Structure:
Search PDB for entries with ligand similarity:
Syringe React
Name:
BDBM50055166
Synonyms:
CHEMBL150054 | CHEMBL136229 | Hexyl-trimethyl-ammonium; iodide | SAMPL5, OA-G3
Type:
Small organic molecule
Emp. Form.:
TBD
Mol. Mass.:
TBD
SMILES:
TBD
Structure:
Search PDB for entries with ligand similarity: