Reaction Details  Report a problem with these data
Cell Reactant:
BDBM197280
Syringe Reactant:
BDBM50017662
Meas. Tech.:
Enzyme Inhibition
Entry Date.:
10/23/16
ΔG°:
-25.4±0 (kJ/mole)
pH:
7.4±0
Log10Kb:
3
Temperature:
298±0 (K)
Citation
 Muddana, HS; Varnado, CD; Bielawski, CW; Urbach, AR; Isaacs, L; Geballe, MT; Gilson, MK Blind prediction of host-guest binding affinities: a new SAMPL3 challenge. J Comput Aided Mol Des 26:475-87 (2012) [PubMed]  Article
Cell React
Name:
BDBM197280
Synonyms:
SAMPL3, H1
Type:
Molecular Host
Emp. Form.:
C54H56N12O20
Mol. Mass.:
1193.0908
SMILES:
C[C@@]12C3CC4[C@@H]5[C@@H]6N(CN7[C@@H]8[C@@H]9C(CC%10C(=O)N%11Cc%12c(OCC(O)=O)ccc(OCC(O)=O)c%12CN%12C(=O)N(CN9C(=O)N8CN6C(=O)N5CN1C(=O)N1Cc5c(OCC(O)=O)ccc(OCC(O)=O)c5CN(C3=O)[C@]21C)[C@@]%10(C)[C@]%11%12C)C7=O)C4=O |r|
Structure:
Search PDB for entries with ligand similarity:
Syringe React
Name:
BDBM50017662
Synonyms:
2-(Diethylamino)-2',6'-acetoxylidide | 2-(Diethylamino)-N-(2,6-dimethylphenyl)acetamide | CHEMBL79 | Dalcaine | LIDOCAINE | Lignocaine | N-(2,6-dimethylphenyl)-N(2),N(2)-diethylglycinamide | Octocaine | SAMPL3, G5
Type:
Small organic molecule
Emp. Form.:
C14H22N2O
Mol. Mass.:
234.3373
SMILES:
CCN(CC)CC(=O)Nc1c(C)cccc1C
Structure:
Search PDB for entries with ligand similarity: