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PubMed code 28302511

Compile data set for download or QSAR
Found 34 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Cholinesterase


(Equus caballus (Horse))		BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 50n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 mi...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cholinesterase


(Equus caballus (Horse))		BDBM50256494
PNG
(CHEMBL4100399)
Show SMILES CC(=O)CC(=O)NCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C20H25N3O2/c1-14(24)13-19(25)21-11-6-12-22-20-15-7-2-4-9-17(15)23-18-10-5-3-8-16(18)20/h2,4,7,9H,3,5-6,8,10-13H2,1H3,(H,21,25)(H,22,23)
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n/an/a 60n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 mi...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50256460
PNG
(CHEMBL4083801)
Show SMILES COc1cc(CC(C(C)=O)C(=O)NCCCCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C31H39N3O4/c1-21(35)25(19-22-15-16-28(36)29(20-22)38-2)31(37)33-18-10-4-3-9-17-32-30-23-11-5-7-13-26(23)34-27-14-8-6-12-24(27)30/h5,7,11,13,15-16,20,25,36H,3-4,6,8-10,12,14,17-19H2,1-2H3,(H,32,34)(H,33,37)
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n/an/a 80n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50256526
PNG
(CHEMBL4074424)
Show SMILES CC(=O)CC(=O)NCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C21H27N3O2/c1-15(25)14-20(26)22-12-6-7-13-23-21-16-8-2-4-10-18(16)24-19-11-5-3-9-17(19)21/h2,4,8,10H,3,5-7,9,11-14H2,1H3,(H,22,26)(H,23,24)
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n/an/a 90n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 100n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50256488
PNG
(CHEMBL4078137)
Show SMILES CC(=O)C(Cc1ccc(O)cc1)C(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C30H37N3O3/c1-21(34)26(20-22-14-16-23(35)17-15-22)30(36)32-19-9-3-2-8-18-31-29-24-10-4-6-12-27(24)33-28-13-7-5-11-25(28)29/h4,6,10,12,14-17,26,35H,2-3,5,7-9,11,13,18-20H2,1H3,(H,31,33)(H,32,36)
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n/an/a 130n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50256526
PNG
(CHEMBL4074424)
Show SMILES CC(=O)CC(=O)NCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C21H27N3O2/c1-15(25)14-20(26)22-12-6-7-13-23-21-16-8-2-4-10-18(16)24-19-11-5-3-9-17(19)21/h2,4,8,10H,3,5-7,9,11-14H2,1H3,(H,22,26)(H,23,24)
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n/an/a 160n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 mi...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50256488
PNG
(CHEMBL4078137)
Show SMILES CC(=O)C(Cc1ccc(O)cc1)C(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C30H37N3O3/c1-21(34)26(20-22-14-16-23(35)17-15-22)30(36)32-19-9-3-2-8-18-31-29-24-10-4-6-12-27(24)33-28-13-7-5-11-25(28)29/h4,6,10,12,14-17,26,35H,2-3,5,7-9,11,13,18-20H2,1H3,(H,31,33)(H,32,36)
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n/an/a 200n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 mi...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50256493
PNG
(CHEMBL4085861)
Show SMILES CC(=O)CC(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C23H31N3O2/c1-17(27)16-22(28)24-14-8-2-3-9-15-25-23-18-10-4-6-12-20(18)26-21-13-7-5-11-19(21)23/h4,6,10,12H,2-3,5,7-9,11,13-16H2,1H3,(H,24,28)(H,25,26)
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n/an/a 220n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 mi...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50256460
PNG
(CHEMBL4083801)
Show SMILES COc1cc(CC(C(C)=O)C(=O)NCCCCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C31H39N3O4/c1-21(35)25(19-22-15-16-28(36)29(20-22)38-2)31(37)33-18-10-4-3-9-17-32-30-23-11-5-7-13-26(23)34-27-14-8-6-12-24(27)30/h5,7,11,13,15-16,20,25,36H,3-4,6,8-10,12,14,17-19H2,1-2H3,(H,32,34)(H,33,37)
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n/an/a 220n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 mi...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50256494
PNG
(CHEMBL4100399)
Show SMILES CC(=O)CC(=O)NCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C20H25N3O2/c1-14(24)13-19(25)21-11-6-12-22-20-15-7-2-4-9-17(15)23-18-10-5-3-8-16(18)20/h2,4,7,9H,3,5-6,8,10-13H2,1H3,(H,21,25)(H,22,23)
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n/an/a 240n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50256496
PNG
(CHEMBL4105187)
Show SMILES COc1cc(\C=C(/C(C)=O)C(=O)NCCCCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C31H37N3O4/c1-21(35)25(19-22-15-16-28(36)29(20-22)38-2)31(37)33-18-10-4-3-9-17-32-30-23-11-5-7-13-26(23)34-27-14-8-6-12-24(27)30/h5,7,11,13,15-16,19-20,36H,3-4,6,8-10,12,14,17-18H2,1-2H3,(H,32,34)(H,33,37)/b25-19+
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n/an/a 290n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50256495
PNG
(CHEMBL4080492)
Show SMILES CC(=O)CC(=O)NCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C19H23N3O2/c1-13(23)12-18(24)20-10-11-21-19-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)19/h2,4,6,8H,3,5,7,9-12H2,1H3,(H,20,24)(H,21,22)
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n/an/a 310n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 mi...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50256525
PNG
(CHEMBL4093399)
Show SMILES CC(=O)C(Cc1ccc(O)cc1)C(=O)NCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C28H33N3O3/c1-19(32)24(18-20-12-14-21(33)15-13-20)28(34)30-17-7-6-16-29-27-22-8-2-4-10-25(22)31-26-11-5-3-9-23(26)27/h2,4,8,10,12-15,24,33H,3,5-7,9,11,16-18H2,1H3,(H,29,31)(H,30,34)
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n/an/a 390n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 mi...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50256495
PNG
(CHEMBL4080492)
Show SMILES CC(=O)CC(=O)NCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C19H23N3O2/c1-13(23)12-18(24)20-10-11-21-19-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)19/h2,4,6,8H,3,5,7,9-12H2,1H3,(H,20,24)(H,21,22)
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n/an/a 460n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50256493
PNG
(CHEMBL4085861)
Show SMILES CC(=O)CC(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C23H31N3O2/c1-17(27)16-22(28)24-14-8-2-3-9-15-25-23-18-10-4-6-12-20(18)26-21-13-7-5-11-19(21)23/h4,6,10,12H,2-3,5,7-9,11,13-16H2,1H3,(H,24,28)(H,25,26)
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n/an/a 570n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50256491
PNG
(CHEMBL4084958)
Show SMILES CC(=O)C(Cc1ccc(O)cc1)C(=O)NCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C27H31N3O3/c1-18(31)23(17-19-11-13-20(32)14-12-19)27(33)29-16-6-15-28-26-21-7-2-4-9-24(21)30-25-10-5-3-8-22(25)26/h2,4,7,9,11-14,23,32H,3,5-6,8,10,15-17H2,1H3,(H,28,30)(H,29,33)
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n/an/a 830n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 mi...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50256524
PNG
(CHEMBL4075849)
Show SMILES COc1cc(\C=C(/C(C)=O)C(=O)NCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C28H31N3O4/c1-18(32)22(16-19-12-13-25(33)26(17-19)35-2)28(34)30-15-7-14-29-27-20-8-3-5-10-23(20)31-24-11-6-4-9-21(24)27/h3,5,8,10,12-13,16-17,33H,4,6-7,9,11,14-15H2,1-2H3,(H,29,31)(H,30,34)/b22-16+
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n/an/a 1.26E+3n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50256490
PNG
(CHEMBL4063024)
Show SMILES COc1cc(CC(C(C)=O)C(=O)NCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C28H33N3O4/c1-18(32)22(16-19-12-13-25(33)26(17-19)35-2)28(34)30-15-7-14-29-27-20-8-3-5-10-23(20)31-24-11-6-4-9-21(24)27/h3,5,8,10,12-13,17,22,33H,4,6-7,9,11,14-16H2,1-2H3,(H,29,31)(H,30,34)
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n/an/a 1.31E+3n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 mi...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50256496
PNG
(CHEMBL4105187)
Show SMILES COc1cc(\C=C(/C(C)=O)C(=O)NCCCCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C31H37N3O4/c1-21(35)25(19-22-15-16-28(36)29(20-22)38-2)31(37)33-18-10-4-3-9-17-32-30-23-11-5-7-13-26(23)34-27-14-8-6-12-24(27)30/h5,7,11,13,15-16,19-20,36H,3-4,6,8-10,12,14,17-18H2,1-2H3,(H,32,34)(H,33,37)/b25-19+
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n/an/a 1.50E+3n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 mi...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50256459
PNG
(CHEMBL4061201)
Show SMILES CC(=O)C(=C/c1ccc(O)cc1)\C(=O)NCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C27H29N3O3/c1-18(31)23(17-19-11-13-20(32)14-12-19)27(33)29-16-6-15-28-26-21-7-2-4-9-24(21)30-25-10-5-3-8-22(25)26/h2,4,7,9,11-14,17,32H,3,5-6,8,10,15-16H2,1H3,(H,28,30)(H,29,33)/b23-17+
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n/an/a 1.60E+3n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 mi...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50256524
PNG
(CHEMBL4075849)
Show SMILES COc1cc(\C=C(/C(C)=O)C(=O)NCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C28H31N3O4/c1-18(32)22(16-19-12-13-25(33)26(17-19)35-2)28(34)30-15-7-14-29-27-20-8-3-5-10-23(20)31-24-11-6-4-9-21(24)27/h3,5,8,10,12-13,16-17,33H,4,6-7,9,11,14-15H2,1-2H3,(H,29,31)(H,30,34)/b22-16+
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n/an/a 1.87E+3n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 mi...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50256525
PNG
(CHEMBL4093399)
Show SMILES CC(=O)C(Cc1ccc(O)cc1)C(=O)NCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C28H33N3O3/c1-19(32)24(18-20-12-14-21(33)15-13-20)28(34)30-17-7-6-16-29-27-22-8-2-4-10-25(22)31-26-11-5-3-9-23(26)27/h2,4,8,10,12-15,24,33H,3,5-7,9,11,16-18H2,1H3,(H,29,31)(H,30,34)
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n/an/a 1.99E+3n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50256498
PNG
(CHEMBL4064355)
Show SMILES COc1cc(\C=C(/C(C)=O)C(=O)NCCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C29H33N3O4/c1-19(33)23(17-20-13-14-26(34)27(18-20)36-2)29(35)31-16-8-7-15-30-28-21-9-3-5-11-24(21)32-25-12-6-4-10-22(25)28/h3,5,9,11,13-14,17-18,34H,4,6-8,10,12,15-16H2,1-2H3,(H,30,32)(H,31,35)/b23-17+
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n/an/a 2.10E+3n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50256498
PNG
(CHEMBL4064355)
Show SMILES COc1cc(\C=C(/C(C)=O)C(=O)NCCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C29H33N3O4/c1-19(33)23(17-20-13-14-26(34)27(18-20)36-2)29(35)31-16-8-7-15-30-28-21-9-3-5-11-24(21)32-25-12-6-4-10-22(25)28/h3,5,9,11,13-14,17-18,34H,4,6-8,10,12,15-16H2,1-2H3,(H,30,32)(H,31,35)/b23-17+
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n/an/a 2.11E+3n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 mi...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50256497
PNG
(CHEMBL4082185)
Show SMILES CC(=O)C(=C/c1ccc(O)cc1)\C(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C30H35N3O3/c1-21(34)26(20-22-14-16-23(35)17-15-22)30(36)32-19-9-3-2-8-18-31-29-24-10-4-6-12-27(24)33-28-13-7-5-11-25(28)29/h4,6,10,12,14-17,20,35H,2-3,5,7-9,11,13,18-19H2,1H3,(H,31,33)(H,32,36)/b26-20+
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n/an/a 2.24E+3n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 mi...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50256497
PNG
(CHEMBL4082185)
Show SMILES CC(=O)C(=C/c1ccc(O)cc1)\C(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C30H35N3O3/c1-21(34)26(20-22-14-16-23(35)17-15-22)30(36)32-19-9-3-2-8-18-31-29-24-10-4-6-12-27(24)33-28-13-7-5-11-25(28)29/h4,6,10,12,14-17,20,35H,2-3,5,7-9,11,13,18-19H2,1H3,(H,31,33)(H,32,36)/b26-20+
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n/an/a 2.95E+3n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50256489
PNG
(CHEMBL4083153)
Show SMILES COc1cc(CC(C(C)=O)C(=O)NCCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C29H35N3O4/c1-19(33)23(17-20-13-14-26(34)27(18-20)36-2)29(35)31-16-8-7-15-30-28-21-9-3-5-11-24(21)32-25-12-6-4-10-22(25)28/h3,5,9,11,13-14,18,23,34H,4,6-8,10,12,15-17H2,1-2H3,(H,30,32)(H,31,35)
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n/an/a 3.38E+3n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 mi...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50256489
PNG
(CHEMBL4083153)
Show SMILES COc1cc(CC(C(C)=O)C(=O)NCCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C29H35N3O4/c1-19(33)23(17-20-13-14-26(34)27(18-20)36-2)29(35)31-16-8-7-15-30-28-21-9-3-5-11-24(21)32-25-12-6-4-10-22(25)28/h3,5,9,11,13-14,18,23,34H,4,6-8,10,12,15-17H2,1-2H3,(H,30,32)(H,31,35)
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n/an/a 3.68E+3n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50256527
PNG
(CHEMBL4074267)
Show SMILES CC(=O)C(=C/c1ccc(O)cc1)\C(=O)NCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C28H31N3O3/c1-19(32)24(18-20-12-14-21(33)15-13-20)28(34)30-17-7-6-16-29-27-22-8-2-4-10-25(22)31-26-11-5-3-9-23(26)27/h2,4,8,10,12-15,18,33H,3,5-7,9,11,16-17H2,1H3,(H,29,31)(H,30,34)/b24-18+
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n/an/a 3.80E+3n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50256527
PNG
(CHEMBL4074267)
Show SMILES CC(=O)C(=C/c1ccc(O)cc1)\C(=O)NCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C28H31N3O3/c1-19(32)24(18-20-12-14-21(33)15-13-20)28(34)30-17-7-6-16-29-27-22-8-2-4-10-25(22)31-26-11-5-3-9-23(26)27/h2,4,8,10,12-15,18,33H,3,5-7,9,11,16-17H2,1H3,(H,29,31)(H,30,34)/b24-18+
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n/an/a 4.77E+3n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 mi...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50256490
PNG
(CHEMBL4063024)
Show SMILES COc1cc(CC(C(C)=O)C(=O)NCCCNc2c3CCCCc3nc3ccccc23)ccc1O
Show InChI InChI=1S/C28H33N3O4/c1-18(32)22(16-19-12-13-25(33)26(17-19)35-2)28(34)30-15-7-14-29-27-20-8-3-5-10-23(20)31-24-11-6-4-9-21(24)27/h3,5,8,10,12-13,17,22,33H,4,6-7,9,11,14-16H2,1-2H3,(H,29,31)(H,30,34)
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n/an/a 5.71E+3n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50256491
PNG
(CHEMBL4084958)
Show SMILES CC(=O)C(Cc1ccc(O)cc1)C(=O)NCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C27H31N3O3/c1-18(31)23(17-19-11-13-20(32)14-12-19)27(33)29-16-6-15-28-26-21-7-2-4-9-24(21)30-25-10-5-3-8-22(25)26/h2,4,7,9,11-14,23,32H,3,5-6,8,10,15-17H2,1H3,(H,28,30)(H,29,33)
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n/an/a 8.76E+3n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50256459
PNG
(CHEMBL4061201)
Show SMILES CC(=O)C(=C/c1ccc(O)cc1)\C(=O)NCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C27H29N3O3/c1-18(31)23(17-19-11-13-20(32)14-12-19)27(33)29-16-6-15-28-26-21-7-2-4-9-24(21)30-25-10-5-3-8-22(25)26/h2,4,7,9,11-14,17,32H,3,5-6,8,10,15-16H2,1H3,(H,28,30)(H,29,33)/b23-17+
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n/an/a 9.64E+3n/an/an/an/an/an/a



Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, PR China; Jiangsu Province Hi-Tech Key Laboratory for Bio-medical Research, School of Chemistry and Chemica

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at...

Bioorg Med Chem 25: 2387-2398 (2017)


Article DOI: 10.1016/j.bmc.2017.02.049
BindingDB Entry DOI: 10.7270/Q2GQ717D
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%