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Compile Data Set for Download or QSAR

Found 329 hits with Last Name = 'murugaiyah' and Initial = 'v'   
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))		BDBM50187684
PNG
(CHEMBL3827910)
Show SMILES COc1c(OC)c(OC)c2c(ccc3ccccc23)c1CCN(C)C
Show InChI InChI=1S/C21H25NO3/c1-22(2)13-12-17-16-11-10-14-8-6-7-9-15(14)18(16)20(24-4)21(25-5)19(17)23-3/h6-11H,12-13H2,1-5H3
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 6.72E+3n/an/an/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Mixed-type inhibition of equine serum BChE preincubated for 15 mins followed by addition of S-butyrylthiocholine chloride as substrate measured after...

Bioorg Med Chem 24: 4464-4469 (2016)


Article DOI: 10.1016/j.bmc.2016.07.043
BindingDB Entry DOI: 10.7270/Q2MG7RFM
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50447970
PNG
(CHEMBL3115043)
Show SMILES CN1C[C@@H](c2ccccc2F)[C@@]2(CN(C\C(=C/c3ccccc3F)C2=O)C(=O)C=C)[C@@]11C(=O)Nc2ccccc12 |r|
Show InChI InChI=1S/C32H27F2N3O3/c1-3-28(38)37-17-21(16-20-10-4-7-13-25(20)33)29(39)31(19-37)24(22-11-5-8-14-26(22)34)18-36(2)32(31)23-12-6-9-15-27(23)35-30(32)40/h3-16,24H,1,17-19H2,2H3,(H,35,40)/b21-16+/t24-,31+,32+/m0/s1
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 6.76E+3n/an/an/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Mixed-type inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate by Dixon plot analysis

Bioorg Med Chem 22: 1318-28 (2014)


Article DOI: 10.1016/j.bmc.2014.01.002
BindingDB Entry DOI: 10.7270/Q25X2BDR
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		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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 2.83E+4n/an/an/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) pre-incubated for 15 mins before S-butyrylthiocholine chloride substrate addition and measured after 30 mins by c...

Bioorg Med Chem 24: 4464-4469 (2016)


Article DOI: 10.1016/j.bmc.2016.07.043
BindingDB Entry DOI: 10.7270/Q2MG7RFM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50004000
PNG
((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 |r|
Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
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n/an/a 160n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide as substrate measured after 30 mins by Ellm...

Bioorg Med Chem 24: 4464-4469 (2016)


Article DOI: 10.1016/j.bmc.2016.07.043
BindingDB Entry DOI: 10.7270/Q2MG7RFM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50445716
PNG
(CHEMBL3104317)
Show SMILES Cc1ccc(\C=C2/CNCC3=C2N=C2SC=C(N2C3c2ccc(C)cc2)c2ccccc2)cc1 |c:10,16,t:13|
Show InChI InChI=1S/C30H27N3S/c1-20-8-12-22(13-9-20)16-25-17-31-18-26-28(25)32-30-33(29(26)24-14-10-21(2)11-15-24)27(19-34-30)23-6-4-3-5-7-23/h3-16,19,29,31H,17-18H2,1-2H3/b25-16+
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n/an/a 530n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrat...

Bioorg Med Chem 22: 906-16 (2014)


Article DOI: 10.1016/j.bmc.2013.11.020
BindingDB Entry DOI: 10.7270/Q23R0VBZ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50004000
PNG
((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 |r|
Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
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n/an/a 580n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE preincubated for 15 mins followed by addition of S-butyrylthiocholine chloride as substrate measured after 30 mins by...

Bioorg Med Chem 24: 4464-4469 (2016)


Article DOI: 10.1016/j.bmc.2016.07.043
BindingDB Entry DOI: 10.7270/Q2MG7RFM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50434513
PNG
(CHEMBL2385778)
Show SMILES COc1ccccc1C=C1CNCC2C(NC(=S)N=C12)c1ccccc1OC |w:8.8,t:19|
Show InChI InChI=1S/C22H23N3O2S/c1-26-18-9-5-3-7-14(18)11-15-12-23-13-17-20(15)24-22(28)25-21(17)16-8-4-6-10-19(16)27-2/h3-11,17,21,23H,12-13H2,1-2H3,(H,25,28)
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n/an/a 800n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by E...

Bioorg Med Chem 21: 3022-31 (2013)


Article DOI: 10.1016/j.bmc.2013.03.058
BindingDB Entry DOI: 10.7270/Q2V40WK4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50445693
PNG
(CHEMBL3104448)
Show SMILES COc1ccccc1\C=C1/CNCC2C1NC(=S)NC2c1ccccc1OC
Show InChI InChI=1S/C22H25N3O2S/c1-26-18-9-5-3-7-14(18)11-15-12-23-13-17-20(15)24-22(28)25-21(17)16-8-4-6-10-19(16)27-2/h3-11,17,20-21,23H,12-13H2,1-2H3,(H2,24,25,28)/b15-11+
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n/an/a 800n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrat...

Bioorg Med Chem 22: 906-16 (2014)


Article DOI: 10.1016/j.bmc.2013.11.020
BindingDB Entry DOI: 10.7270/Q23R0VBZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50439104
PNG
(CHEMBL2417659)
Show SMILES CCN1CC2C(NC(=S)N=C2C(C1)=Cc1ccccc1)c1ccccc1 |w:13.15,c:9|
Show InChI InChI=1S/C22H23N3S/c1-2-25-14-18(13-16-9-5-3-6-10-16)21-19(15-25)20(23-22(26)24-21)17-11-7-4-8-12-17/h3-13,19-20H,2,14-15H2,1H3,(H,23,26)
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n/an/a 920n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 30...

Eur J Med Chem 67: 221-9 (2013)


Article DOI: 10.1016/j.ejmech.2013.06.054
BindingDB Entry DOI: 10.7270/Q2VH5Q78
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50445693
PNG
(CHEMBL3104448)
Show SMILES COc1ccccc1\C=C1/CNCC2C1NC(=S)NC2c1ccccc1OC
Show InChI InChI=1S/C22H25N3O2S/c1-26-18-9-5-3-7-14(18)11-15-12-23-13-17-20(15)24-22(28)25-21(17)16-8-4-6-10-19(16)27-2/h3-11,17,20-21,23H,12-13H2,1-2H3,(H2,24,25,28)/b15-11+
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n/an/a 1.18E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addi...

Bioorg Med Chem 22: 906-16 (2014)


Article DOI: 10.1016/j.bmc.2013.11.020
BindingDB Entry DOI: 10.7270/Q23R0VBZ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50434513
PNG
(CHEMBL2385778)
Show SMILES COc1ccccc1C=C1CNCC2C(NC(=S)N=C12)c1ccccc1OC |w:8.8,t:19|
Show InChI InChI=1S/C22H23N3O2S/c1-26-18-9-5-3-7-14(18)11-15-12-23-13-17-20(15)24-22(28)25-21(17)16-8-4-6-10-19(16)27-2/h3-11,17,21,23H,12-13H2,1-2H3,(H,25,28)
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n/an/a 1.18E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30...

Bioorg Med Chem 21: 3022-31 (2013)


Article DOI: 10.1016/j.bmc.2013.03.058
BindingDB Entry DOI: 10.7270/Q2V40WK4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50439097
PNG
(CHEMBL1987383)
Show SMILES CCN1CC2C(NC(=S)N=C2C(C1)=Cc1ccc(Cl)cc1)c1ccc(Cl)cc1 |w:13.15,c:9|
Show InChI InChI=1S/C22H21Cl2N3S/c1-2-27-12-16(11-14-3-7-17(23)8-4-14)21-19(13-27)20(25-22(28)26-21)15-5-9-18(24)10-6-15/h3-11,19-20H,2,12-13H2,1H3,(H,25,28)
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n/an/a 1.29E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 30...

Eur J Med Chem 67: 221-9 (2013)


Article DOI: 10.1016/j.ejmech.2013.06.054
BindingDB Entry DOI: 10.7270/Q2VH5Q78
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50434506
PNG
(CHEMBL2385785)
Show SMILES S=C1NC(C2CNCC(=Cc3cccc4ccccc34)C2=N1)c1cccc2ccccc12 |w:9.9,c:23|
Show InChI InChI=1S/C28H23N3S/c32-28-30-26-21(15-20-11-5-9-18-7-1-3-12-22(18)20)16-29-17-25(26)27(31-28)24-14-6-10-19-8-2-4-13-23(19)24/h1-15,25,27,29H,16-17H2,(H,31,32)
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n/an/a 1.37E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by E...

Bioorg Med Chem 21: 3022-31 (2013)


Article DOI: 10.1016/j.bmc.2013.03.058
BindingDB Entry DOI: 10.7270/Q2V40WK4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50445719
PNG
(CHEMBL3104452)
Show SMILES C1NCC2=C(N=C3SC=C(N3C2c2ccccc2)c2ccccc2)\C1=C\c1ccccc1 |c:8,t:3,5|
Show InChI InChI=1S/C28H23N3S/c1-4-10-20(11-5-1)16-23-17-29-18-24-26(23)30-28-31(27(24)22-14-8-3-9-15-22)25(19-32-28)21-12-6-2-7-13-21/h1-16,19,27,29H,17-18H2/b23-16+
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n/an/a 1.47E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrat...

Bioorg Med Chem 22: 906-16 (2014)


Article DOI: 10.1016/j.bmc.2013.11.020
BindingDB Entry DOI: 10.7270/Q23R0VBZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50445715
PNG
(CHEMBL3104318)
Show SMILES Clc1ccc(\C=C2/CNCC3=C2N=C2SC=C(N2C3c2ccc(Cl)cc2)c2ccccc2)cc1 |c:10,16,t:13|
Show InChI InChI=1S/C28H21Cl2N3S/c29-22-10-6-18(7-11-22)14-21-15-31-16-24-26(21)32-28-33(27(24)20-8-12-23(30)13-9-20)25(17-34-28)19-4-2-1-3-5-19/h1-14,17,27,31H,15-16H2/b21-14+
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n/an/a 1.62E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrat...

Bioorg Med Chem 22: 906-16 (2014)


Article DOI: 10.1016/j.bmc.2013.11.020
BindingDB Entry DOI: 10.7270/Q23R0VBZ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50434511
PNG
(CHEMBL2385780)
Show SMILES Brc1ccc(C=C2CNCC3C(NC(=S)N=C23)c2ccc(Br)cc2)cc1 |w:5.4,t:15|
Show InChI InChI=1S/C20H17Br2N3S/c21-15-5-1-12(2-6-15)9-14-10-23-11-17-18(24-20(26)25-19(14)17)13-3-7-16(22)8-4-13/h1-9,17-18,23H,10-11H2,(H,24,26)
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n/an/a 1.65E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30...

Bioorg Med Chem 21: 3022-31 (2013)


Article DOI: 10.1016/j.bmc.2013.03.058
BindingDB Entry DOI: 10.7270/Q2V40WK4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50008529
PNG
(CHEMBL3235940)
Show SMILES Clc1ccccc1\C=C1/CN(CC2(C(C(NC22C(=O)Nc3ccccc23)c2ccccc2)c2ccccc2Cl)C1=O)C(=O)C=C
Show InChI InChI=1S/C37H29Cl2N3O3/c1-2-31(43)42-21-25(20-24-14-6-9-17-28(24)38)34(44)36(22-42)32(26-15-7-10-18-29(26)39)33(23-12-4-3-5-13-23)41-37(36)27-16-8-11-19-30(27)40-35(37)45/h2-20,32-33,41H,1,21-22H2,(H,40,45)/b25-20+
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n/an/a 1.68E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis

Bioorg Med Chem Lett 24: 1815-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.019
BindingDB Entry DOI: 10.7270/Q2S46TH2
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50445716
PNG
(CHEMBL3104317)
Show SMILES Cc1ccc(\C=C2/CNCC3=C2N=C2SC=C(N2C3c2ccc(C)cc2)c2ccccc2)cc1 |c:10,16,t:13|
Show InChI InChI=1S/C30H27N3S/c1-20-8-12-22(13-9-20)16-25-17-31-18-26-28(25)32-30-33(29(26)24-14-10-21(2)11-15-24)27(19-34-30)23-6-4-3-5-7-23/h3-16,19,29,31H,17-18H2,1-2H3/b25-16+
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n/an/a 1.71E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addi...

Bioorg Med Chem 22: 906-16 (2014)


Article DOI: 10.1016/j.bmc.2013.11.020
BindingDB Entry DOI: 10.7270/Q23R0VBZ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50445719
PNG
(CHEMBL3104452)
Show SMILES C1NCC2=C(N=C3SC=C(N3C2c2ccccc2)c2ccccc2)\C1=C\c1ccccc1 |c:8,t:3,5|
Show InChI InChI=1S/C28H23N3S/c1-4-10-20(11-5-1)16-23-17-29-18-24-26(23)30-28-31(27(24)22-14-8-3-9-15-22)25(19-32-28)21-12-6-2-7-13-21/h1-16,19,27,29H,17-18H2/b23-16+
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n/an/a 1.74E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addi...

Bioorg Med Chem 22: 906-16 (2014)


Article DOI: 10.1016/j.bmc.2013.11.020
BindingDB Entry DOI: 10.7270/Q23R0VBZ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50439093
PNG
(CHEMBL2417668)
Show SMILES Cc1ccccc1C=C1CN(CCN2CCOCC2)CC2C(NC(=S)N=C12)c1ccccc1C |w:7.7,t:27|
Show InChI InChI=1S/C28H34N4OS/c1-20-7-3-5-9-22(20)17-23-18-32(12-11-31-13-15-33-16-14-31)19-25-26(23)29-28(34)30-27(25)24-10-6-4-8-21(24)2/h3-10,17,25,27H,11-16,18-19H2,1-2H3,(H,30,34)
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n/an/a 1.89E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured afte...

Eur J Med Chem 67: 221-9 (2013)


Article DOI: 10.1016/j.ejmech.2013.06.054
BindingDB Entry DOI: 10.7270/Q2VH5Q78
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50445718
PNG
(CHEMBL3104453)
Show SMILES Clc1ccccc1\C=C1/CNCC2=C1N=C1SC=C(N1C2c1ccccc1Cl)c1ccccc1 |c:13,19,t:16|
Show InChI InChI=1S/C28H21Cl2N3S/c29-23-12-6-4-10-19(23)14-20-15-31-16-22-26(20)32-28-33(27(22)21-11-5-7-13-24(21)30)25(17-34-28)18-8-2-1-3-9-18/h1-14,17,27,31H,15-16H2/b20-14+
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n/an/a 2.05E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrat...

Bioorg Med Chem 22: 906-16 (2014)


Article DOI: 10.1016/j.bmc.2013.11.020
BindingDB Entry DOI: 10.7270/Q23R0VBZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50439096
PNG
(CHEMBL2417665)
Show SMILES CCN1CC2C(NC(=S)N=C2C(C1)=Cc1ccc(F)cc1)c1ccc(F)cc1 |w:13.15,c:9|
Show InChI InChI=1S/C22H21F2N3S/c1-2-27-12-16(11-14-3-7-17(23)8-4-14)21-19(13-27)20(25-22(28)26-21)15-5-9-18(24)10-6-15/h3-11,19-20H,2,12-13H2,1H3,(H,25,28)
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n/an/a 2.07E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 30...

Eur J Med Chem 67: 221-9 (2013)


Article DOI: 10.1016/j.ejmech.2013.06.054
BindingDB Entry DOI: 10.7270/Q2VH5Q78
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50008675
PNG
(CHEMBL3235947)
Show SMILES C=CC(=O)N1C\C(=C/c2cccc3ccccc23)C(=O)C2(C1)C(C(NC21C(=O)Nc2ccccc12)c1ccccc1)c1cccc2ccccc12
Show InChI InChI=1S/C45H35N3O3/c1-2-39(49)48-27-33(26-32-20-12-18-29-14-6-8-21-34(29)32)42(50)44(28-48)40(36-23-13-19-30-15-7-9-22-35(30)36)41(31-16-4-3-5-17-31)47-45(44)37-24-10-11-25-38(37)46-43(45)51/h2-26,40-41,47H,1,27-28H2,(H,46,51)/b33-26+
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n/an/a 2.07E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis

Bioorg Med Chem Lett 24: 1815-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.019
BindingDB Entry DOI: 10.7270/Q2S46TH2
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 2.09E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrat...

Bioorg Med Chem 22: 906-16 (2014)


Article DOI: 10.1016/j.bmc.2013.11.020
BindingDB Entry DOI: 10.7270/Q23R0VBZ
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 2.09E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis

Bioorg Med Chem Lett 24: 1815-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.019
BindingDB Entry DOI: 10.7270/Q2S46TH2
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 2.09E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by E...

Bioorg Med Chem 21: 3022-31 (2013)


Article DOI: 10.1016/j.bmc.2013.03.058
BindingDB Entry DOI: 10.7270/Q2V40WK4
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 2.09E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 30...

Eur J Med Chem 67: 221-9 (2013)


Article DOI: 10.1016/j.ejmech.2013.06.054
BindingDB Entry DOI: 10.7270/Q2VH5Q78
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		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 2.09E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cholinesterase


(Equus caballus (Horse))		BDBM50445715
PNG
(CHEMBL3104318)
Show SMILES Clc1ccc(\C=C2/CNCC3=C2N=C2SC=C(N2C3c2ccc(Cl)cc2)c2ccccc2)cc1 |c:10,16,t:13|
Show InChI InChI=1S/C28H21Cl2N3S/c29-22-10-6-18(7-11-22)14-21-15-31-16-24-26(21)32-28-33(27(24)20-8-12-23(30)13-9-20)25(17-34-28)19-4-2-1-3-5-19/h1-14,17,27,31H,15-16H2/b21-14+
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n/an/a 2.18E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addi...

Bioorg Med Chem 22: 906-16 (2014)


Article DOI: 10.1016/j.bmc.2013.11.020
BindingDB Entry DOI: 10.7270/Q23R0VBZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50434509
PNG
(CHEMBL2385782)
Show SMILES Clc1ccc(C=C2CNCC3C(NC(=S)N=C23)c2ccc(Cl)cc2)cc1 |w:5.4,t:15|
Show InChI InChI=1S/C20H17Cl2N3S/c21-15-5-1-12(2-6-15)9-14-10-23-11-17-18(24-20(26)25-19(14)17)13-3-7-16(22)8-4-13/h1-9,17-18,23H,10-11H2,(H,24,26)
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n/an/a 2.25E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by E...

Bioorg Med Chem 21: 3022-31 (2013)


Article DOI: 10.1016/j.bmc.2013.03.058
BindingDB Entry DOI: 10.7270/Q2V40WK4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50445721
PNG
(CHEMBL3104450)
Show SMILES Clc1ccc(\C=C2/CNCC3C2NC(=S)NC3c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C20H19Cl2N3S/c21-15-5-1-12(2-6-15)9-14-10-23-11-17-18(24-20(26)25-19(14)17)13-3-7-16(22)8-4-13/h1-9,17-19,23H,10-11H2,(H2,24,25,26)/b14-9+
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n/an/a 2.25E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrat...

Bioorg Med Chem 22: 906-16 (2014)


Article DOI: 10.1016/j.bmc.2013.11.020
BindingDB Entry DOI: 10.7270/Q23R0VBZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50008530
PNG
(CHEMBL3235941)
Show SMILES Fc1ccccc1\C=C1/CN(CC2(C(C(NC22C(=O)Nc3ccccc23)c2ccccc2)c2ccccc2F)C1=O)C(=O)C=C
Show InChI InChI=1S/C37H29F2N3O3/c1-2-31(43)42-21-25(20-24-14-6-9-17-28(24)38)34(44)36(22-42)32(26-15-7-10-18-29(26)39)33(23-12-4-3-5-13-23)41-37(36)27-16-8-11-19-30(27)40-35(37)45/h2-20,32-33,41H,1,21-22H2,(H,40,45)/b25-20+
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n/an/a 2.27E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins by spectrophotometer analysis

Bioorg Med Chem Lett 24: 1815-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.019
BindingDB Entry DOI: 10.7270/Q2S46TH2
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50439092
PNG
(CHEMBL2417669)
Show SMILES Clc1ccccc1C=C1CN(CCN2CCOCC2)CC2C(NC(=S)N=C12)c1ccccc1Cl |w:7.7,t:27|
Show InChI InChI=1S/C26H28Cl2N4OS/c27-22-7-3-1-5-18(22)15-19-16-32(10-9-31-11-13-33-14-12-31)17-21-24(19)29-26(34)30-25(21)20-6-2-4-8-23(20)28/h1-8,15,21,25H,9-14,16-17H2,(H,30,34)
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n/an/a 2.44E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured afte...

Eur J Med Chem 67: 221-9 (2013)


Article DOI: 10.1016/j.ejmech.2013.06.054
BindingDB Entry DOI: 10.7270/Q2VH5Q78
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50434527
PNG
(CHEMBL2385764)
Show SMILES Clc1ccccc1C=C1CNCC2C(NC(=O)N=C12)c1ccccc1Cl |w:7.7,t:18|
Show InChI InChI=1S/C20H17Cl2N3O/c21-16-7-3-1-5-12(16)9-13-10-23-11-15-18(13)24-20(26)25-19(15)14-6-2-4-8-17(14)22/h1-9,15,19,23H,10-11H2,(H,25,26)
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n/an/a 2.51E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30...

Bioorg Med Chem 21: 3022-31 (2013)


Article DOI: 10.1016/j.bmc.2013.03.058
BindingDB Entry DOI: 10.7270/Q2V40WK4
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50445718
PNG
(CHEMBL3104453)
Show SMILES Clc1ccccc1\C=C1/CNCC2=C1N=C1SC=C(N1C2c1ccccc1Cl)c1ccccc1 |c:13,19,t:16|
Show InChI InChI=1S/C28H21Cl2N3S/c29-23-12-6-4-10-19(23)14-20-15-31-16-22-26(20)32-28-33(27(22)21-11-5-7-13-24(21)30)25(17-34-28)18-8-2-1-3-9-18/h1-14,17,27,31H,15-16H2/b20-14+
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n/an/a 2.68E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addi...

Bioorg Med Chem 22: 906-16 (2014)


Article DOI: 10.1016/j.bmc.2013.11.020
BindingDB Entry DOI: 10.7270/Q23R0VBZ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50008674
PNG
(CHEMBL3235946)
Show SMILES Fc1ccc(\C=C2/CN(CC3(C(C(NC33C(=O)Nc4ccccc34)c3ccccc3)c3ccc(F)cc3)C2=O)C(=O)C=C)cc1
Show InChI InChI=1S/C37H29F2N3O3/c1-2-31(43)42-21-26(20-23-12-16-27(38)17-13-23)34(44)36(22-42)32(24-14-18-28(39)19-15-24)33(25-8-4-3-5-9-25)41-37(36)29-10-6-7-11-30(29)40-35(37)45/h2-20,32-33,41H,1,21-22H2,(H,40,45)/b26-20+
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n/an/a 2.75E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins by spectrophotometer analysis

Bioorg Med Chem Lett 24: 1815-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.019
BindingDB Entry DOI: 10.7270/Q2S46TH2
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50434529
PNG
(CHEMBL2385762)
Show SMILES O=C1NC(C2CNCC(=Cc3ccccc3)C2=N1)c1ccccc1 |w:9.9,c:18|
Show InChI InChI=1S/C20H19N3O/c24-20-22-18(15-9-5-2-6-10-15)17-13-21-12-16(19(17)23-20)11-14-7-3-1-4-8-14/h1-11,17-18,21H,12-13H2,(H,22,24)
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n/an/a 2.86E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30...

Bioorg Med Chem 21: 3022-31 (2013)


Article DOI: 10.1016/j.bmc.2013.03.058
BindingDB Entry DOI: 10.7270/Q2V40WK4
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50434515
PNG
(CHEMBL2385776)
Show SMILES Clc1ccccc1C=C1CNCC2C(NC(=S)N=C12)c1ccccc1Cl |w:7.7,t:18|
Show InChI InChI=1S/C20H17Cl2N3S/c21-16-7-3-1-5-12(16)9-13-10-23-11-15-18(13)24-20(26)25-19(15)14-6-2-4-8-17(14)22/h1-9,15,19,23H,10-11H2,(H,25,26)
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n/an/a 2.91E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30...

Bioorg Med Chem 21: 3022-31 (2013)


Article DOI: 10.1016/j.bmc.2013.03.058
BindingDB Entry DOI: 10.7270/Q2V40WK4
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50445694
PNG
(CHEMBL3104447)
Show SMILES Clc1ccccc1\C=C1/CNCC2C1NC(=S)NC2c1ccccc1Cl
Show InChI InChI=1S/C20H19Cl2N3S/c21-16-7-3-1-5-12(16)9-13-10-23-11-15-18(13)24-20(26)25-19(15)14-6-2-4-8-17(14)22/h1-9,15,18-19,23H,10-11H2,(H2,24,25,26)/b13-9+
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n/an/a 2.91E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholinesterase using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addi...

Bioorg Med Chem 22: 906-16 (2014)


Article DOI: 10.1016/j.bmc.2013.11.020
BindingDB Entry DOI: 10.7270/Q23R0VBZ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50439091
PNG
(CHEMBL2417670)
Show SMILES Fc1ccccc1C=C1CN(CCN2CCOCC2)CC2C(NC(=S)N=C12)c1ccccc1F |w:7.7,t:27|
Show InChI InChI=1S/C26H28F2N4OS/c27-22-7-3-1-5-18(22)15-19-16-32(10-9-31-11-13-33-14-12-31)17-21-24(19)29-26(34)30-25(21)20-6-2-4-8-23(20)28/h1-8,15,21,25H,9-14,16-17H2,(H,30,34)
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n/an/a 2.97E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured afte...

Eur J Med Chem 67: 221-9 (2013)


Article DOI: 10.1016/j.ejmech.2013.06.054
BindingDB Entry DOI: 10.7270/Q2VH5Q78
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50434516
PNG
(CHEMBL2385775)
Show SMILES Cc1ccccc1C=C1CNCC2C(NC(=S)N=C12)c1ccccc1C |w:7.7,t:18|
Show InChI InChI=1S/C22H23N3S/c1-14-7-3-5-9-16(14)11-17-12-23-13-19-20(17)24-22(26)25-21(19)18-10-6-4-8-15(18)2/h3-11,19,21,23H,12-13H2,1-2H3,(H,25,26)
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n/an/a 3.07E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30...

Bioorg Med Chem 21: 3022-31 (2013)


Article DOI: 10.1016/j.bmc.2013.03.058
BindingDB Entry DOI: 10.7270/Q2V40WK4
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50433622
PNG
(CHEMBL2380672)
Show SMILES Fc1ccccc1\C=C1/CN(C\C(=C/c2ccccc2F)C1=O)C(=O)[C@H]1C[C@H]2CCCN2[C@]11C(=O)Nc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C34H28ClF2N3O3/c35-24-11-12-26-30(16-24)38-33(43)34(26)27(17-25-8-5-13-40(25)34)32(42)39-18-22(14-20-6-1-3-9-28(20)36)31(41)23(19-39)15-21-7-2-4-10-29(21)37/h1-4,6-7,9-12,14-16,25,27H,5,8,13,17-19H2,(H,38,43)/b22-14+,23-15+/t25-,27-,34+/m1/s1
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n/an/a 3.13E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30...

Bioorg Med Chem Lett 23: 2979-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.027
BindingDB Entry DOI: 10.7270/Q2057H97
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50447970
PNG
(CHEMBL3115043)
Show SMILES CN1C[C@@H](c2ccccc2F)[C@@]2(CN(C\C(=C/c3ccccc3F)C2=O)C(=O)C=C)[C@@]11C(=O)Nc2ccccc12 |r|
Show InChI InChI=1S/C32H27F2N3O3/c1-3-28(38)37-17-21(16-20-10-4-7-13-25(20)33)29(39)31(19-37)24(22-11-5-8-14-26(22)34)18-36(2)32(31)23-12-6-9-15-27(23)35-30(32)40/h3-16,24H,1,17-19H2,2H3,(H,35,40)/b21-16+/t24-,31+,32+/m0/s1
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n/an/a 3.21E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's ...

Bioorg Med Chem 22: 1318-28 (2014)


Article DOI: 10.1016/j.bmc.2014.01.002
BindingDB Entry DOI: 10.7270/Q25X2BDR
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50439094
PNG
(CHEMBL2417667)
Show SMILES S=C1NC(C2CN(CCN3CCOCC3)CC(=Cc3ccccc3)C2=N1)c1ccccc1 |w:17.18,c:27|
Show InChI InChI=1S/C26H30N4OS/c32-26-27-24(21-9-5-2-6-10-21)23-19-30(12-11-29-13-15-31-16-14-29)18-22(25(23)28-26)17-20-7-3-1-4-8-20/h1-10,17,23-24H,11-16,18-19H2,(H,27,32)
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n/an/a 3.23E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured afte...

Eur J Med Chem 67: 221-9 (2013)


Article DOI: 10.1016/j.ejmech.2013.06.054
BindingDB Entry DOI: 10.7270/Q2VH5Q78
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50434526
PNG
(CHEMBL2385765)
Show SMILES Fc1ccccc1C=C1CNCC2C(NC(=O)N=C12)c1ccccc1F |w:7.7,t:18|
Show InChI InChI=1S/C20H17F2N3O/c21-16-7-3-1-5-12(16)9-13-10-23-11-15-18(13)24-20(26)25-19(15)14-6-2-4-8-17(14)22/h1-9,15,19,23H,10-11H2,(H,25,26)
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n/an/a 3.31E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30...

Bioorg Med Chem 21: 3022-31 (2013)


Article DOI: 10.1016/j.bmc.2013.03.058
BindingDB Entry DOI: 10.7270/Q2V40WK4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50430681
PNG
(CHEMBL2332979)
Show SMILES Clc1ccc(\C=C2/CN(C\C(=C/c3ccc(Cl)cc3)C2=O)C(=O)C[C@H]2C[C@H]3CCCN3[C@]22C(=O)Nc3ccccc23)cc1 |r|
Show InChI InChI=1S/C35H31Cl2N3O3/c36-27-11-7-22(8-12-27)16-24-20-39(21-25(33(24)42)17-23-9-13-28(37)14-10-23)32(41)19-26-18-29-4-3-15-40(29)35(26)30-5-1-2-6-31(30)38-34(35)43/h1-2,5-14,16-17,26,29H,3-4,15,18-21H2,(H,38,43)/b24-16+,25-17+/t26-,29-,35-/m1/s1
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n/an/a 3.36E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50447983
PNG
(CHEMBL3115048)
Show SMILES CN1C[C@@H](c2ccc(F)cc2)[C@@]2(CN(C\C(=C/c3ccc(F)cc3)C2=O)C(=O)C=C)[C@@]11C(=O)Nc2ccccc12 |r|
Show InChI InChI=1S/C32H27F2N3O3/c1-3-28(38)37-17-22(16-20-8-12-23(33)13-9-20)29(39)31(19-37)26(21-10-14-24(34)15-11-21)18-36(2)32(31)25-6-4-5-7-27(25)35-30(32)40/h3-16,26H,1,17-19H2,2H3,(H,35,40)/b22-16+/t26-,31+,32+/m0/s1
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n/an/a 3.39E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's ...

Bioorg Med Chem 22: 1318-28 (2014)


Article DOI: 10.1016/j.bmc.2014.01.002
BindingDB Entry DOI: 10.7270/Q25X2BDR
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50439086
PNG
(CHEMBL2417675)
Show SMILES Fc1ccc(C=C2CN(CCN3CCOCC3)CC3C(NC(=S)N=C23)c2ccc(F)cc2)cc1 |w:5.4,t:24|
Show InChI InChI=1S/C26H28F2N4OS/c27-21-5-1-18(2-6-21)15-20-16-32(10-9-31-11-13-33-14-12-31)17-23-24(29-26(34)30-25(20)23)19-3-7-22(28)8-4-19/h1-8,15,23-24H,9-14,16-17H2,(H,29,34)
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n/an/a 3.41E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured afte...

Eur J Med Chem 67: 221-9 (2013)


Article DOI: 10.1016/j.ejmech.2013.06.054
BindingDB Entry DOI: 10.7270/Q2VH5Q78
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50430652
PNG
(CHEMBL2332975)
Show SMILES Fc1ccccc1\C=C1/CN(C\C(=C/c2ccccc2F)C1=O)C(=O)C[C@H]1C[C@H]2CCCN2[C@]11C(=O)Nc2ccccc12 |r|
Show InChI InChI=1S/C35H31F2N3O3/c36-29-12-4-1-8-22(29)16-24-20-39(21-25(33(24)42)17-23-9-2-5-13-30(23)37)32(41)19-26-18-27-10-7-15-40(27)35(26)28-11-3-6-14-31(28)38-34(35)43/h1-6,8-9,11-14,16-17,26-27H,7,10,15,18-21H2,(H,38,43)/b24-16+,25-17+/t26-,27-,35-/m1/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50439102
PNG
(CHEMBL2417661)
Show SMILES CCN1CC2C(NC(=S)N=C2C(C1)=Cc1ccccc1Cl)c1ccccc1Cl |w:13.15,c:9|
Show InChI InChI=1S/C22H21Cl2N3S/c1-2-27-12-15(11-14-7-3-5-9-18(14)23)20-17(13-27)21(26-22(28)25-20)16-8-4-6-10-19(16)24/h3-11,17,21H,2,12-13H2,1H3,(H,26,28)
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n/an/a 3.57E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of horse serum BChE using S-butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured afte...

Eur J Med Chem 67: 221-9 (2013)


Article DOI: 10.1016/j.ejmech.2013.06.054
BindingDB Entry DOI: 10.7270/Q2VH5Q78
More data for this
Ligand-Target Pair
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