Reaction Details  Report a problem with these data
Cell Reactant:
BDBM197310
Syringe Reactant:
BDBM50241461
Meas. Tech.:
Enzyme Inhibition
Entry Date.:
2016-10-24
ΔG°:
-10.37±0.02 (kcal/mole)
pH:
7.4000±0.0000
Log10Kb:
6.3
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:
BDBM50241461
Synonyms:
Methylene Blue anhydrous | Methylenblau | bleu de methylene | Methylene blue | methylthioninium chloride | cid_6099 | azul de metileno | Basic Blue 9 | CHEMBL405110 | 3,7-bis(dimethylamino)phenothiazin-5-ium chloride | SAMPL5, CBC-G10 | Methylene blue (10)
Type:
Small organic molecule
Emp. Form.:
C16H18N3S+
Mol. Mass.:
284.12
SMILES:
CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1
Structure:
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