Compile Data Set for Download or QSAR
Found 20 Enz. Inhib. hit(s) with all data for entry = 50003022
TargetAcetylcholinesterase(Homo sapiens (Human))
Institute for Medical Research and Occupational Health

Curated by ChEMBL
LigandPNGBDBM50465901(CHEMBL4285826)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CCCC[n+]2cc(Cl)c(\C=N\O)c(Cl)c2)cc1
Show InChI InChI=1S/C16H16Cl2N4O2/c17-14-10-22(11-15(18)13(14)9-20-24)6-2-1-5-21-7-3-12(4-8-21)16(19)23/h3-4,7-11H,1-2,5-6H2,(H-,19,23)/p+2
Affinity DataKi:  1.20E+4nMAssay Description:Reversible inhibition of recombinant human recombinant AChE using acetylthiocholine iodide as substrate by Ellman spectrophotometric methodMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcetylcholinesterase(Homo sapiens (Human))
Institute for Medical Research and Occupational Health

Curated by ChEMBL
LigandPNGBDBM50465900(CHEMBL4281350)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CCC[n+]2cc(Cl)c(\C=N\O)c(Cl)c2)cc1
Show InChI InChI=1S/C15H14Cl2N4O2/c16-13-9-21(10-14(17)12(13)8-19-23)5-1-4-20-6-2-11(3-7-20)15(18)22/h2-3,6-10H,1,4-5H2,(H-,18,22)/p+2
Affinity DataKi:  2.10E+4nMAssay Description:Reversible inhibition of recombinant human recombinant AChE using acetylthiocholine iodide as substrate by Ellman spectrophotometric methodMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcetylcholinesterase(Homo sapiens (Human))
Institute for Medical Research and Occupational Health

Curated by ChEMBL
LigandPNGBDBM50465902(CHEMBL4277895)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](C\C=C\C[n+]2cc(Cl)c(\C=N\O)c(Cl)c2)cc1
Show InChI InChI=1S/C16H14Cl2N4O2/c17-14-10-22(11-15(18)13(14)9-20-24)6-2-1-5-21-7-3-12(4-8-21)16(19)23/h1-4,7-11H,5-6H2,(H-,19,23)/p+2/b2-1+
Affinity DataKi:  2.20E+4nMAssay Description:Reversible inhibition of recombinant human recombinant AChE using acetylthiocholine iodide as substrate by Ellman spectrophotometric methodMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcetylcholinesterase(Homo sapiens (Human))
Institute for Medical Research and Occupational Health

Curated by ChEMBL
LigandPNGBDBM50465903(CHEMBL4289221)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](C\C=C\C[n+]2ccc(\C=N\O)c(Cl)c2)cc1
Show InChI InChI=1S/C16H15ClN4O2/c17-15-12-21(10-5-14(15)11-19-23)7-2-1-6-20-8-3-13(4-9-20)16(18)22/h1-5,8-12H,6-7H2,(H-,18,22)/p+2/b2-1+
Affinity DataKi:  2.40E+4nMAssay Description:Reversible inhibition of recombinant human recombinant AChE using acetylthiocholine iodide as substrate by Ellman spectrophotometric methodMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcetylcholinesterase(Homo sapiens (Human))
Institute for Medical Research and Occupational Health

Curated by ChEMBL
LigandPNGBDBM50020522(1-(((4-carbamoylpyridinium-1-yl)methoxy)methyl)-2-...)
Show SMILES NC(=O)c1cc[n+](COC[n+]2ccccc2CN=O)cc1
Show InChI InChI=1S/C14H15N4O3/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20/h1-8H,9-11H2,(H-,15,19)/q+1/p+1
Affinity DataKi:  2.50E+4nMAssay Description:Reversible inhibition of recombinant human recombinant AChE using acetylthiocholine iodide as substrate by Ellman spectrophotometric methodMore data for this Ligand-Target Pair
TargetAcetylcholinesterase(Homo sapiens (Human))
Institute for Medical Research and Occupational Health

Curated by ChEMBL
LigandPNGBDBM50465904(CHEMBL4284764)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CCCC[n+]2ccc(\C=N\O)c(Cl)c2)cc1
Show InChI InChI=1S/C16H17ClN4O2/c17-15-12-21(10-5-14(15)11-19-23)7-2-1-6-20-8-3-13(4-9-20)16(18)22/h3-5,8-12H,1-2,6-7H2,(H-,18,22)/p+2
Affinity DataKi:  3.60E+4nMAssay Description:Reversible inhibition of recombinant human recombinant AChE using acetylthiocholine iodide as substrate by Ellman spectrophotometric methodMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcetylcholinesterase(Homo sapiens (Human))
Institute for Medical Research and Occupational Health

Curated by ChEMBL
LigandPNGBDBM50465899(CHEMBL4292643)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CCC[n+]2ccc(\C=N\O)c(Cl)c2)cc1
Show InChI InChI=1S/C15H15ClN4O2/c16-14-11-20(9-4-13(14)10-18-22)6-1-5-19-7-2-12(3-8-19)15(17)21/h2-4,7-11H,1,5-6H2,(H-,17,21)/p+2
Affinity DataKi:  4.20E+4nMAssay Description:Reversible inhibition of recombinant human recombinant AChE using acetylthiocholine iodide as substrate by Ellman spectrophotometric methodMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcetylcholinesterase(Homo sapiens (Human))
Institute for Medical Research and Occupational Health

Curated by ChEMBL
LigandPNGBDBM50333782(4-(aminocarbonyl)-1-(3-{4-[(E)-(hydroxyimino)methy...)
Show SMILES NC(=O)c1cc[n+](CCC[n+]2ccc(CN=O)cc2)cc1
Show InChI InChI=1S/C15H17N4O2/c16-15(20)14-4-10-19(11-5-14)7-1-6-18-8-2-13(3-9-18)12-17-21/h2-5,8-11H,1,6-7,12H2,(H-,16,20)/q+1/p+1
Affinity DataKi:  7.30E+4nMAssay Description:Reversible inhibition of human erythrocytic AChE using acetylthiocholine iodide as substrate measured up to 2 mins by spectrophotometric methodMore data for this Ligand-Target Pair
TargetAcetylcholinesterase(Homo sapiens (Human))
Institute for Medical Research and Occupational Health

Curated by ChEMBL
LigandPNGBDBM50333783((E)-1-(4-carbamoylpyridinium)-4-(4-hydroxyiminomet...)
Show SMILES NC(=O)c1cc[n+](C\C=C\C[n+]2ccc(CN=O)cc2)cc1
Show InChI InChI=1S/C16H17N4O2/c17-16(21)15-5-11-20(12-6-15)8-2-1-7-19-9-3-14(4-10-19)13-18-22/h1-6,9-12H,7-8,13H2,(H-,17,21)/q+1/p+1/b2-1+
Affinity DataKi:  9.00E+4nMAssay Description:Reversible inhibition of human erythrocytic AChE using acetylthiocholine iodide as substrate by Ellman spectrophotometric methodMore data for this Ligand-Target Pair
TargetAcetylcholinesterase(Homo sapiens (Human))
Institute for Medical Research and Occupational Health

Curated by ChEMBL
LigandPNGBDBM50025010(CHEMBL116379)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CCCC[n+]2ccc(\C=N\O)cc2)cc1
Show InChI InChI=1S/C16H18N4O2.2BrH/c17-16(21)15-5-11-20(12-6-15)8-2-1-7-19-9-3-14(4-10-19)13-18-22;;/h3-6,9-13H,1-2,7-8H2,(H-,17,21);2*1H
Affinity DataKi:  1.10E+5nMAssay Description:Reversible inhibition of human erythrocytic AChE using acetylthiocholine iodide as substrate measured up to 2 mins by spectrophotometric methodMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Institute for Medical Research and Occupational Health

Curated by ChEMBL
LigandPNGBDBM50465901(CHEMBL4285826)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CCCC[n+]2cc(Cl)c(\C=N\O)c(Cl)c2)cc1
Show InChI InChI=1S/C16H16Cl2N4O2/c17-14-10-22(11-15(18)13(14)9-20-24)6-2-1-5-21-7-3-12(4-8-21)16(19)23/h3-4,7-11H,1-2,5-6H2,(H-,19,23)/p+2
Affinity DataKi:  1.40E+5nMAssay Description:Reversible inhibition of human plasma BChE using acetylthiocholine iodide as substrate by Ellman spectrophotometric methodMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcetylcholinesterase(Homo sapiens (Human))
Institute for Medical Research and Occupational Health

Curated by ChEMBL
LigandPNGBDBM234367(Pralidoxime (3))
Show SMILES C[n+]1ccccc1\C=N\O
Show InChI InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1
Affinity DataKi:  1.80E+5nMAssay Description:Reversible inhibition of recombinant human recombinant AChE using acetylthiocholine iodide as substrate by Ellman spectrophotometric methodMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Institute for Medical Research and Occupational Health

Curated by ChEMBL
LigandPNGBDBM50465902(CHEMBL4277895)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](C\C=C\C[n+]2cc(Cl)c(\C=N\O)c(Cl)c2)cc1
Show InChI InChI=1S/C16H14Cl2N4O2/c17-14-10-22(11-15(18)13(14)9-20-24)6-2-1-5-21-7-3-12(4-8-21)16(19)23/h1-4,7-11H,5-6H2,(H-,19,23)/p+2/b2-1+
Affinity DataKi:  1.87E+5nMAssay Description:Reversible inhibition of human plasma BChE using acetylthiocholine iodide as substrate by Ellman spectrophotometric methodMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCholinesterase(Homo sapiens (Human))
Institute for Medical Research and Occupational Health

Curated by ChEMBL
LigandPNGBDBM50465900(CHEMBL4281350)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CCC[n+]2cc(Cl)c(\C=N\O)c(Cl)c2)cc1
Show InChI InChI=1S/C15H14Cl2N4O2/c16-13-9-21(10-14(17)12(13)8-19-23)5-1-4-20-6-2-11(3-7-20)15(18)22/h2-3,6-10H,1,4-5H2,(H-,18,22)/p+2
Affinity DataKi:  1.95E+5nMAssay Description:Reversible inhibition of human plasma BChE using acetylthiocholine iodide as substrate by Ellman spectrophotometric methodMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCholinesterase(Homo sapiens (Human))
Institute for Medical Research and Occupational Health

Curated by ChEMBL
LigandPNGBDBM50020522(1-(((4-carbamoylpyridinium-1-yl)methoxy)methyl)-2-...)
Show SMILES NC(=O)c1cc[n+](COC[n+]2ccccc2CN=O)cc1
Show InChI InChI=1S/C14H15N4O3/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20/h1-8H,9-11H2,(H-,15,19)/q+1/p+1
Affinity DataKi:  2.15E+5nMAssay Description:Reversible inhibition of human plasma BChE using acetylthiocholine iodide as substrate by Ellman spectrophotometric methodMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Institute for Medical Research and Occupational Health

Curated by ChEMBL
LigandPNGBDBM50465904(CHEMBL4284764)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CCCC[n+]2ccc(\C=N\O)c(Cl)c2)cc1
Show InChI InChI=1S/C16H17ClN4O2/c17-15-12-21(10-5-14(15)11-19-23)7-2-1-6-20-8-3-13(4-9-20)16(18)22/h3-5,8-12H,1-2,6-7H2,(H-,18,22)/p+2
Affinity DataKi:  2.65E+5nMAssay Description:Reversible inhibition of human plasma BChE using acetylthiocholine iodide as substrate by Ellman spectrophotometric methodMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCholinesterase(Homo sapiens (Human))
Institute for Medical Research and Occupational Health

Curated by ChEMBL
LigandPNGBDBM50465899(CHEMBL4292643)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](CCC[n+]2ccc(\C=N\O)c(Cl)c2)cc1
Show InChI InChI=1S/C15H15ClN4O2/c16-14-11-20(9-4-13(14)10-18-22)6-1-5-19-7-2-12(3-8-19)15(17)21/h2-4,7-11H,1,5-6H2,(H-,17,21)/p+2
Affinity DataKi:  2.73E+5nMAssay Description:Reversible inhibition of human plasma BChE using acetylthiocholine iodide as substrate by Ellman spectrophotometric methodMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCholinesterase(Homo sapiens (Human))
Institute for Medical Research and Occupational Health

Curated by ChEMBL
LigandPNGBDBM50465903(CHEMBL4289221)
Show SMILES [Br-].[Br-].NC(=O)c1cc[n+](C\C=C\C[n+]2ccc(\C=N\O)c(Cl)c2)cc1
Show InChI InChI=1S/C16H15ClN4O2/c17-15-12-21(10-5-14(15)11-19-23)7-2-1-6-20-8-3-13(4-9-20)16(18)22/h1-5,8-12H,6-7H2,(H-,18,22)/p+2/b2-1+
Affinity DataKi:  2.94E+5nMAssay Description:Reversible inhibition of human plasma BChE using acetylthiocholine iodide as substrate by Ellman spectrophotometric methodMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCholinesterase(Homo sapiens (Human))
Institute for Medical Research and Occupational Health

Curated by ChEMBL
LigandPNGBDBM234367(Pralidoxime (3))
Show SMILES C[n+]1ccccc1\C=N\O
Show InChI InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1
Affinity DataKi:  3.90E+5nMAssay Description:Reversible inhibition of human plasma BChE using acetylthiocholine iodide as substrate by Ellman spectrophotometric methodMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Institute for Medical Research and Occupational Health

Curated by ChEMBL
LigandPNGBDBM50333783((E)-1-(4-carbamoylpyridinium)-4-(4-hydroxyiminomet...)
Show SMILES NC(=O)c1cc[n+](C\C=C\C[n+]2ccc(CN=O)cc2)cc1
Show InChI InChI=1S/C16H17N4O2/c17-16(21)15-5-11-20(12-6-15)8-2-1-7-19-9-3-14(4-10-19)13-18-22/h1-6,9-12H,7-8,13H2,(H-,17,21)/q+1/p+1/b2-1+
Affinity DataKi:  9.10E+5nMAssay Description:Reversible inhibition of human plasma BChE using acetylthiocholine iodide as substrate by Ellman spectrophotometric methodMore data for this Ligand-Target Pair