Compile Data Set for Download or QSAR
Found 3 Enz. Inhib. hit(s) for PDB: 1H23
TargetAcetylcholinesterase(Tetronarce californica (Pacific electric ray) (Tor...)
Weizmann Institute of Science

LigandPNGBDBM10440((5S)-5-[(12-{[(5S)-2-oxo-1,2,5,6,7,8-hexahydroquin...)
Show SMILES O=c1ccc2[C@H](CCCc2[nH]1)NCCCCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc12
Show InChI InChI=1S/C30H46N4O2/c35-29-19-17-23-25(13-11-15-27(23)33-29)31-21-9-7-5-3-1-2-4-6-8-10-22-32-26-14-12-16-28-24(26)18-20-30(36)34-28/h17-20,25-26,31-32H,1-16,21-22H2,(H,33,35)(H,34,36)/t25-,26-/m0/s1
Affinity DataKi:  4.5nM ΔG°:  -47.2kJ/mole IC50: 16nMpH: 7.0 T: 2°CAssay Description:The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Tetronarce californica (Pacific electric ray) (Tor...)
Weizmann Institute of Science

LigandPNGBDBM10440((5S)-5-[(12-{[(5S)-2-oxo-1,2,5,6,7,8-hexahydroquin...)
Show SMILES O=c1ccc2[C@H](CCCc2[nH]1)NCCCCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc12
Show InChI InChI=1S/C30H46N4O2/c35-29-19-17-23-25(13-11-15-27(23)33-29)31-21-9-7-5-3-1-2-4-6-8-10-22-32-26-14-12-16-28-24(26)18-20-30(36)34-28/h17-20,25-26,31-32H,1-16,21-22H2,(H,33,35)(H,34,36)/t25-,26-/m0/s1
Affinity DataKi:  4.5nMAssay Description:Inhibition of Torpedo californica AChEMore data for this Ligand-Target Pair
TargetAcetylcholinesterase(Tetronarce californica (Pacific electric ray) (Tor...)
Weizmann Institute of Science

LigandPNGBDBM10440((5S)-5-[(12-{[(5S)-2-oxo-1,2,5,6,7,8-hexahydroquin...)
Show SMILES O=c1ccc2[C@H](CCCc2[nH]1)NCCCCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc12
Show InChI InChI=1S/C30H46N4O2/c35-29-19-17-23-25(13-11-15-27(23)33-29)31-21-9-7-5-3-1-2-4-6-8-10-22-32-26-14-12-16-28-24(26)18-20-30(36)34-28/h17-20,25-26,31-32H,1-16,21-22H2,(H,33,35)(H,34,36)/t25-,26-/m0/s1
Affinity DataKi:  4.5nMAssay Description:Inhibition of Torpedo californica AChEMore data for this Ligand-Target Pair