Reaction Details  Report a problem with these data
Cell Reactant:
BDBM197280
Syringe Reactant:
BDBM50350790
Meas. Tech.:
Enzyme Inhibition
Entry Date.:
2016-10-23
ΔG°:
-5.86±0 (kcal/mole)
pH:
7.4000±0.0000
Log10Kb:
3
Temperature:
298.0000±0.0000 (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.:
n/a
Mol. Mass.:
n/a
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:
BDBM50350790
Synonyms:
Bupivacaine | BUPIVACAINE HYDROCHLORIDE | SAMPL3, G1
Type:
Small organic molecule
Emp. Form.:
C18H29ClN2O
Mol. Mass.:
n/a
SMILES:
CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
Structure:
Search PDB for entries with ligand similarity: