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Compile Data Set for Download or QSAR

Found 42 hits Enz. Inhib. hit(s) with all data for entry = 50039902   
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
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50386070
PNG
(CHEMBL2043052)
Show SMILES COc1cc2C\C(=C\c3ccncc3)C(=O)c2cc1OCCN1CCCCC1
Show InChI InChI=1S/C23H26N2O3/c1-27-21-15-18-14-19(13-17-5-7-24-8-6-17)23(26)20(18)16-22(21)28-12-11-25-9-3-2-4-10-25/h5-8,13,15-16H,2-4,9-12,14H2,1H3/b19-13-
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n/an/a 1.80n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50386065
PNG
(CHEMBL2043044)
Show SMILES COc1cc2C\C(=C\c3ccccn3)C(=O)c2cc1OCCN1CCCCC1
Show InChI InChI=1S/C23H26N2O3/c1-27-21-15-17-13-18(14-19-7-3-4-8-24-19)23(26)20(17)16-22(21)28-12-11-25-9-5-2-6-10-25/h3-4,7-8,14-16H,2,5-6,9-13H2,1H3/b18-14-
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n/an/a 4.40n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50386063
PNG
(CHEMBL2043045)
Show SMILES COc1cc2C\C(=C\c3ccccc3)C(=O)c2cc1OCCN1CCCCC1
Show InChI InChI=1S/C24H27NO3/c1-27-22-16-19-15-20(14-18-8-4-2-5-9-18)24(26)21(19)17-23(22)28-13-12-25-10-6-3-7-11-25/h2,4-5,8-9,14,16-17H,3,6-7,10-13,15H2,1H3/b20-14-
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n/an/a 9.10n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
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 13n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measu...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 26n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50386054
PNG
(CHEMBL2043053)
Show SMILES COc1cc2C\C(=C\c3ccncc3)C(=O)c2cc1OCCCN1CCCCC1
Show InChI InChI=1S/C24H28N2O3/c1-28-22-16-19-15-20(14-18-6-8-25-9-7-18)24(27)21(19)17-23(22)29-13-5-12-26-10-3-2-4-11-26/h6-9,14,16-17H,2-5,10-13,15H2,1H3/b20-14-
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n/an/a 62n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50386055
PNG
(CHEMBL2043054)
Show SMILES COc1cc2C\C(=C\c3ccncc3)C(=O)c2cc1OCCCCN1CCCCC1
Show InChI InChI=1S/C25H30N2O3/c1-29-23-17-20-16-21(15-19-7-9-26-10-8-19)25(28)22(20)18-24(23)30-14-6-5-13-27-11-3-2-4-12-27/h7-10,15,17-18H,2-6,11-14,16H2,1H3/b21-15-
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n/an/a 81n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		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 85.8n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50386059
PNG
(CHEMBL2043058)
Show SMILES COc1cc2C\C(=C\c3ccncc3)C(=O)c2cc1OCCCCN1CCCC1
Show InChI InChI=1S/C24H28N2O3/c1-28-22-16-19-15-20(14-18-6-8-25-9-7-18)24(27)21(19)17-23(22)29-13-5-4-12-26-10-2-3-11-26/h6-9,14,16-17H,2-5,10-13,15H2,1H3/b20-14-
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n/an/a 156n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50386060
PNG
(CHEMBL2043059)
Show SMILES CCN(CC)CCCCOc1cc2C(=O)\C(Cc2cc1OC)=C/c1ccncc1
Show InChI InChI=1S/C24H30N2O3/c1-4-26(5-2)12-6-7-13-29-23-17-21-19(16-22(23)28-3)15-20(24(21)27)14-18-8-10-25-11-9-18/h8-11,14,16-17H,4-7,12-13,15H2,1-3H3/b20-14-
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n/an/a 205n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50386057
PNG
(CHEMBL2043056)
Show SMILES COc1cc2C\C(=C\c3ccncc3)C(=O)c2cc1OCCCCCCN1CCCCC1
Show InChI InChI=1S/C27H34N2O3/c1-31-25-19-22-18-23(17-21-9-11-28-12-10-21)27(30)24(22)20-26(25)32-16-8-3-2-5-13-29-14-6-4-7-15-29/h9-12,17,19-20H,2-8,13-16,18H2,1H3/b23-17-
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n/an/a 232n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50386062
PNG
(CHEMBL2043061)
Show SMILES CCN(CC)CCCCCCOc1cc2C(=O)\C(Cc2cc1OC)=C/c1ccncc1
Show InChI InChI=1S/C26H34N2O3/c1-4-28(5-2)14-8-6-7-9-15-31-25-19-23-21(18-24(25)30-3)17-22(26(23)29)16-20-10-12-27-13-11-20/h10-13,16,18-19H,4-9,14-15,17H2,1-3H3/b22-16-
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n/an/a 271n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50386056
PNG
(CHEMBL2043055)
Show SMILES COc1cc2C\C(=C\c3ccncc3)C(=O)c2cc1OCCCCCN1CCCCC1
Show InChI InChI=1S/C26H32N2O3/c1-30-24-18-21-17-22(16-20-8-10-27-11-9-20)26(29)23(21)19-25(24)31-15-7-3-6-14-28-12-4-2-5-13-28/h8-11,16,18-19H,2-7,12-15,17H2,1H3/b22-16-
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n/an/a 288n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50386071
PNG
(CHEMBL2043051)
Show SMILES COc1cc2CCC(=O)c2cc1OCCCCCN1CCCCC1
Show InChI InChI=1S/C20H29NO3/c1-23-19-14-16-8-9-18(22)17(16)15-20(19)24-13-7-3-6-12-21-10-4-2-5-11-21/h14-15H,2-13H2,1H3
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n/an/a 361n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12|
Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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n/an/a 623n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50386058
PNG
(CHEMBL2043057)
Show SMILES COc1cc2C\C(=C\c3ccncc3)C(=O)c2cc1OCCCCCCCCCN1CCCCC1
Show InChI InChI=1S/C30H40N2O3/c1-34-28-22-25-21-26(20-24-12-14-31-15-13-24)30(33)27(25)23-29(28)35-19-11-6-4-2-3-5-8-16-32-17-9-7-10-18-32/h12-15,20,22-23H,2-11,16-19,21H2,1H3/b26-20-
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n/an/a 734n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50386069
PNG
(CHEMBL2043050)
Show SMILES COc1cc2CCC(=O)c2cc1OCCCN1CCCCC1
Show InChI InChI=1S/C18H25NO3/c1-21-17-12-14-6-7-16(20)15(14)13-18(17)22-11-5-10-19-8-3-2-4-9-19/h12-13H,2-11H2,1H3
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n/an/a 916n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50386058
PNG
(CHEMBL2043057)
Show SMILES COc1cc2C\C(=C\c3ccncc3)C(=O)c2cc1OCCCCCCCCCN1CCCCC1
Show InChI InChI=1S/C30H40N2O3/c1-34-28-22-25-21-26(20-24-12-14-31-15-13-24)30(33)27(25)23-29(28)35-19-11-6-4-2-3-5-8-16-32-17-9-7-10-18-32/h12-15,20,22-23H,2-11,16-19,21H2,1H3/b26-20-
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n/an/a 1.24E+3n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measu...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50386064
PNG
(CHEMBL2043046)
Show SMILES COc1cc2CC(Cc3ccccc3)C(=O)c2cc1OCCN1CCCCC1
Show InChI InChI=1S/C24H29NO3/c1-27-22-16-19-15-20(14-18-8-4-2-5-9-18)24(26)21(19)17-23(22)28-13-12-25-10-6-3-7-11-25/h2,4-5,8-9,16-17,20H,3,6-7,10-15H2,1H3
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n/an/a 1.27E+3n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50386063
PNG
(CHEMBL2043045)
Show SMILES COc1cc2C\C(=C\c3ccccc3)C(=O)c2cc1OCCN1CCCCC1
Show InChI InChI=1S/C24H27NO3/c1-27-22-16-19-15-20(14-18-8-4-2-5-9-18)24(26)21(19)17-23(22)28-13-12-25-10-6-3-7-11-25/h2,4-5,8-9,14,16-17H,3,6-7,10-13,15H2,1H3/b20-14-
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n/an/a 2.24E+3n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measu...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50386061
PNG
(CHEMBL2043060)
Show SMILES COc1cc2C\C(=C\c3ccncc3)C(=O)c2cc1OCCCCCCn1ccnc1
Show InChI InChI=1S/C25H27N3O3/c1-30-23-16-20-15-21(14-19-6-8-26-9-7-19)25(29)22(20)17-24(23)31-13-5-3-2-4-11-28-12-10-27-18-28/h6-10,12,14,16-18H,2-5,11,13,15H2,1H3/b21-14-
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n/an/a 2.87E+3n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50386068
PNG
(CHEMBL2043049)
Show SMILES COc1cc2CCC(=O)c2cc1OCCN1CCCCC1
Show InChI InChI=1S/C17H23NO3/c1-20-16-11-13-5-6-15(19)14(13)12-17(16)21-10-9-18-7-3-2-4-8-18/h11-12H,2-10H2,1H3
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n/an/a 3.11E+3n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50386057
PNG
(CHEMBL2043056)
Show SMILES COc1cc2C\C(=C\c3ccncc3)C(=O)c2cc1OCCCCCCN1CCCCC1
Show InChI InChI=1S/C27H34N2O3/c1-31-25-19-22-18-23(17-21-9-11-28-12-10-21)27(30)24(22)20-26(25)32-16-8-3-2-5-13-29-14-6-4-7-15-29/h9-12,17,19-20H,2-8,13-16,18H2,1H3/b23-17-
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n/an/a 4.47E+3n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measu...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 4.66E+3n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measu...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50386065
PNG
(CHEMBL2043044)
Show SMILES COc1cc2C\C(=C\c3ccccn3)C(=O)c2cc1OCCN1CCCCC1
Show InChI InChI=1S/C23H26N2O3/c1-27-21-15-17-13-18(14-19-7-3-4-8-24-19)23(26)20(17)16-22(21)28-12-11-25-9-5-2-6-10-25/h3-4,7-8,14-16H,2,5-6,9-13H2,1H3/b18-14-
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n/an/a 7.48E+3n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measu...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50386056
PNG
(CHEMBL2043055)
Show SMILES COc1cc2C\C(=C\c3ccncc3)C(=O)c2cc1OCCCCCN1CCCCC1
Show InChI InChI=1S/C26H32N2O3/c1-30-24-18-21-17-22(16-20-8-10-27-11-9-20)26(29)23(21)19-25(24)31-15-7-3-6-14-28-12-4-2-5-13-28/h8-11,16,18-19H,2-7,12-15,17H2,1H3/b22-16-
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n/an/a 9.15E+3n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measu...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50386064
PNG
(CHEMBL2043046)
Show SMILES COc1cc2CC(Cc3ccccc3)C(=O)c2cc1OCCN1CCCCC1
Show InChI InChI=1S/C24H29NO3/c1-27-22-16-19-15-20(14-18-8-4-2-5-9-18)24(26)21(19)17-23(22)28-13-12-25-10-6-3-7-11-25/h2,4-5,8-9,16-17,20H,3,6-7,10-15H2,1H3
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n/an/a 9.20E+3n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measu...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50386070
PNG
(CHEMBL2043052)
Show SMILES COc1cc2C\C(=C\c3ccncc3)C(=O)c2cc1OCCN1CCCCC1
Show InChI InChI=1S/C23H26N2O3/c1-27-21-15-18-14-19(13-17-5-7-24-8-6-17)23(26)20(18)16-22(21)28-12-11-25-9-3-2-4-10-25/h5-8,13,15-16H,2-4,9-12,14H2,1H3/b19-13-
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n/an/a 9.50E+3n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measu...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50386062
PNG
(CHEMBL2043061)
Show SMILES CCN(CC)CCCCCCOc1cc2C(=O)\C(Cc2cc1OC)=C/c1ccncc1
Show InChI InChI=1S/C26H34N2O3/c1-4-28(5-2)14-8-6-7-9-15-31-25-19-23-21(18-24(25)30-3)17-22(26(23)29)16-20-10-12-27-13-11-20/h10-13,16,18-19H,4-9,14-15,17H2,1-3H3/b22-16-
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n/an/a 1.34E+4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measu...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50386055
PNG
(CHEMBL2043054)
Show SMILES COc1cc2C\C(=C\c3ccncc3)C(=O)c2cc1OCCCCN1CCCCC1
Show InChI InChI=1S/C25H30N2O3/c1-29-23-17-20-16-21(15-19-7-9-26-10-8-19)25(28)22(20)18-24(23)30-14-6-5-13-27-11-3-2-4-12-27/h7-10,15,17-18H,2-6,11-14,16H2,1H3/b21-15-
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n/an/a 1.38E+4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measu...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12|
Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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n/an/a 1.57E+4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measu...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50386059
PNG
(CHEMBL2043058)
Show SMILES COc1cc2C\C(=C\c3ccncc3)C(=O)c2cc1OCCCCN1CCCC1
Show InChI InChI=1S/C24H28N2O3/c1-28-22-16-19-15-20(14-18-6-8-25-9-7-18)24(27)21(19)17-23(22)29-13-5-4-12-26-10-2-3-11-26/h6-9,14,16-17H,2-5,10-13,15H2,1H3/b20-14-
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n/an/a 1.75E+4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measu...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50386061
PNG
(CHEMBL2043060)
Show SMILES COc1cc2C\C(=C\c3ccncc3)C(=O)c2cc1OCCCCCCn1ccnc1
Show InChI InChI=1S/C25H27N3O3/c1-30-23-16-20-15-21(14-19-6-8-26-9-7-19)25(29)22(20)17-24(23)31-13-5-3-2-4-11-28-12-10-27-18-28/h6-10,12,14,16-18H,2-5,11,13,15H2,1H3/b21-14-
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n/an/a 1.85E+4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measu...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50386060
PNG
(CHEMBL2043059)
Show SMILES CCN(CC)CCCCOc1cc2C(=O)\C(Cc2cc1OC)=C/c1ccncc1
Show InChI InChI=1S/C24H30N2O3/c1-4-26(5-2)12-6-7-13-29-23-17-21-19(16-22(23)28-3)15-20(24(21)27)14-18-8-10-25-11-9-18/h8-11,14,16-17H,4-7,12-13,15H2,1-3H3/b20-14-
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n/an/a 2.89E+4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measu...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50386069
PNG
(CHEMBL2043050)
Show SMILES COc1cc2CCC(=O)c2cc1OCCCN1CCCCC1
Show InChI InChI=1S/C18H25NO3/c1-21-17-12-14-6-7-16(20)15(14)13-18(17)22-11-5-10-19-8-3-2-4-9-19/h12-13H,2-11H2,1H3
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n/an/a 3.30E+4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measu...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50386054
PNG
(CHEMBL2043053)
Show SMILES COc1cc2C\C(=C\c3ccncc3)C(=O)c2cc1OCCCN1CCCCC1
Show InChI InChI=1S/C24H28N2O3/c1-28-22-16-19-15-20(14-18-6-8-25-9-7-18)24(27)21(19)17-23(22)29-13-5-12-26-10-3-2-4-11-26/h6-9,14,16-17H,2-5,10-13,15H2,1H3/b20-14-
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n/an/a 4.27E+4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measu...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50386067
PNG
(CHEMBL2043048)
Show SMILES COc1cc2C\C(=C\c3ccncc3)C(=O)c2cc1O
Show InChI InChI=1S/C16H13NO3/c1-20-15-8-11-7-12(6-10-2-4-17-5-3-10)16(19)13(11)9-14(15)18/h2-6,8-9,18H,7H2,1H3/b12-6-
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n/an/a 4.96E+4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50386066
PNG
(CHEMBL2043047)
Show SMILES COc1cc2CCC(=O)c2cc1O
Show InChI InChI=1S/C10H10O3/c1-13-10-4-6-2-3-8(11)7(6)5-9(10)12/h4-5,12H,2-3H2,1H3
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n/an/a 9.20E+4n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 15 mins prior to substrate addition measure...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50386071
PNG
(CHEMBL2043051)
Show SMILES COc1cc2CCC(=O)c2cc1OCCCCCN1CCCCC1
Show InChI InChI=1S/C20H29NO3/c1-23-19-14-16-8-9-18(22)17(16)15-20(19)24-13-7-3-6-12-21-10-4-2-5-11-21/h14-15H,2-13H2,1H3
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n/an/a 1.15E+5n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measu...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50386068
PNG
(CHEMBL2043049)
Show SMILES COc1cc2CCC(=O)c2cc1OCCN1CCCCC1
Show InChI InChI=1S/C17H23NO3/c1-20-16-11-13-5-6-15(19)14(13)12-17(16)21-10-9-18-7-3-2-4-8-18/h11-12H,2-10H2,1H3
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n/an/a 1.37E+5n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measu...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50386067
PNG
(CHEMBL2043048)
Show SMILES COc1cc2C\C(=C\c3ccncc3)C(=O)c2cc1O
Show InChI InChI=1S/C16H13NO3/c1-20-15-8-11-7-12(6-10-2-4-17-5-3-10)16(19)13(11)9-14(15)18/h2-6,8-9,18H,7H2,1H3/b12-6-
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n/an/a 2.47E+5n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measu...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50386066
PNG
(CHEMBL2043047)
Show SMILES COc1cc2CCC(=O)c2cc1O
Show InChI InChI=1S/C10H10O3/c1-13-10-4-6-2-3-8(11)7(6)5-9(10)12/h4-5,12H,2-3H2,1H3
PDB

UniProtKB/SwissProt

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CHEMBL
MCE
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 2.58E+5n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using butylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measu...

Bioorg Med Chem Lett 22: 4462-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.029
BindingDB Entry DOI: 10.7270/Q2PC33DC
More data for this
Ligand-Target Pair