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Compile Data Set for Download or QSAR

Found 69 hits with Last Name = 'parsons' and Initial = 'rb'   
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
Nicotinamide N-methyltransferase (NNMT)


(Homo sapiens (Human))
BDBM13016
PNG
(1,2,3,4-tetrahydroisoquinoline | CHEMBL14346 | THI...)
Show SMILES C1Cc2ccccc2CN1
Show InChI InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
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4.70E+7 -7.88n/an/an/an/an/a8.637



Utrecht University



Assay Description
Enzyme activity assays were performed as previously described with NNMT (16.25 ug/mL, 550 nM) in 50 mM Tris buffer (pH 8.6) containing 1 mM DTT (all ...


Biochemistry 55: 5307-15 (2016)


Article DOI: 10.1021/acs.biochem.6b00733
BindingDB Entry DOI: 10.7270/Q2H130TH
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase (NNMT)


(Homo sapiens (Human))
BDBM60920
PNG
(thionicotinamide)
Show SMILES NC(=S)c1cccnc1
Show InChI InChI=1S/C6H6N2S/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
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6.60E+7 -7.01n/an/an/an/an/a8.637



Utrecht University



Assay Description
Enzyme activity assays were performed as previously described with NNMT (16.25 ug/mL, 550 nM) in 50 mM Tris buffer (pH 8.6) containing 1 mM DTT (all ...


Biochemistry 55: 5307-15 (2016)


Article DOI: 10.1021/acs.biochem.6b00733
BindingDB Entry DOI: 10.7270/Q2H130TH
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase (NNMT)


(Homo sapiens (Human))
BDBM60924
PNG
(quinoline 3-carboxamide)
Show SMILES NC(=O)c1cnc2ccccc2c1
Show InChI InChI=1S/C10H8N2O/c11-10(13)8-5-7-3-1-2-4-9(7)12-6-8/h1-6H,(H2,11,13)
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9.70E+7 -6.02n/an/an/an/an/a8.637



Utrecht University



Assay Description
Enzyme activity assays were performed as previously described with NNMT (16.25 ug/mL, 550 nM) in 50 mM Tris buffer (pH 8.6) containing 1 mM DTT (all ...


Biochemistry 55: 5307-15 (2016)


Article DOI: 10.1021/acs.biochem.6b00733
BindingDB Entry DOI: 10.7270/Q2H130TH
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase (NNMT)


(Homo sapiens (Human))
BDBM50047015
PNG
(CHEMBL14474 | Chinolin | benzo[b]pyridine | quinol...)
Show SMILES c1ccc2ncccc2c1
Show InChI InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
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1.02E+8 -5.89n/an/an/an/an/a8.637



Utrecht University



Assay Description
Enzyme activity assays were performed as previously described with NNMT (16.25 ug/mL, 550 nM) in 50 mM Tris buffer (pH 8.6) containing 1 mM DTT (all ...


Biochemistry 55: 5307-15 (2016)


Article DOI: 10.1021/acs.biochem.6b00733
BindingDB Entry DOI: 10.7270/Q2H130TH
More data for this
Ligand-Target Pair
Nicotinamide N-methyltransferase (NNMT)


(Homo sapiens (Human))
BDBM60921
PNG
(isoquinoline)
Show SMILES c1ccc2cnccc2c1
Show InChI InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
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2.02E+8 -4.12n/an/an/an/an/a8.637



Utrecht University



Assay Description
Enzyme activity assays were performed as previously described with NNMT (16.25 ug/mL, 550 nM) in 50 mM Tris buffer (pH 8.6) containing 1 mM DTT (all ...


Biochemistry 55: 5307-15 (2016)


Article DOI: 10.1021/acs.biochem.6b00733
BindingDB Entry DOI: 10.7270/Q2H130TH
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
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
Butyrylcholinesterase (BuChE)


(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
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
Butyrylcholinesterase (BuChE)


(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
Butyrylcholinesterase (BuChE)


(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
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))
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
Butyrylcholinesterase (BuChE)


(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))
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
Butyrylcholinesterase (BuChE)


(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
Butyrylcholinesterase (BuChE)


(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
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50445695
PNG
(CHEMBL3104446)
Show SMILES S=C1NC2C(CNC\C2=C/c2ccccc2)C(N1)c1ccccc1
Show InChI InChI=1S/C20H21N3S/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/h1-11,17-19,21H,12-13H2,(H2,22,23,24)/b16-11+
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n/an/a 3.78E+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
Nicotinamide N-methyltransferase (NNMT)


(Homo sapiens (Human))
BDBM197173
PNG
(Sinefungin)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](C[C@@H]([NH3+])CC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/p+1/t6-,7-,8+,10+,11+,14+/s2
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n/an/a 3.90E+3n/an/an/an/a8.637



Utrecht University



Assay Description
Enzyme activity assays were performed as previously described with NNMT (16.25 ug/mL, 550 nM) in 50 mM Tris buffer (pH 8.6) containing 1 mM DTT (all ...


Biochemistry 55: 5307-15 (2016)


Article DOI: 10.1021/acs.biochem.6b00733
BindingDB Entry DOI: 10.7270/Q2H130TH
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50445714
PNG
(CHEMBL3104319)
Show SMILES Fc1ccc(\C=C2/CNCC3=C2N=C2SC=C(N2C3c2ccc(F)cc2)c2ccccc2)cc1 |c:10,16,t:13|
Show InChI InChI=1S/C28H21F2N3S/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 3.95E+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))
BDBM50445714
PNG
(CHEMBL3104319)
Show SMILES Fc1ccc(\C=C2/CNCC3=C2N=C2SC=C(N2C3c2ccc(F)cc2)c2ccccc2)cc1 |c:10,16,t:13|
Show InChI InChI=1S/C28H21F2N3S/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 4.04E+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
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50445717
PNG
(CHEMBL3104454)
Show SMILES COc1ccccc1\C=C1/CNCC2=C1N=C1SC=C(N1C2c1ccccc1OC)c1ccccc1 |c:14,20,t:17|
Show InChI InChI=1S/C30H27N3O2S/c1-34-26-14-8-6-12-21(26)16-22-17-31-18-24-28(22)32-30-33(25(19-36-30)20-10-4-3-5-11-20)29(24)23-13-7-9-15-27(23)35-2/h3-16,19,29,31H,17-18H2,1-2H3/b22-16+
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n/an/a 4.10E+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))
BDBM50445717
PNG
(CHEMBL3104454)
Show SMILES COc1ccccc1\C=C1/CNCC2=C1N=C1SC=C(N1C2c1ccccc1OC)c1ccccc1 |c:14,20,t:17|
Show InChI InChI=1S/C30H27N3O2S/c1-34-26-14-8-6-12-21(26)16-22-17-31-18-24-28(22)32-30-33(25(19-36-30)20-10-4-3-5-11-20)29(24)23-13-7-9-15-27(23)35-2/h3-16,19,29,31H,17-18H2,1-2H3/b22-16+
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n/an/a 4.23E+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
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50445712
PNG
(CHEMBL3104320)
Show SMILES Fc1ccc(cc1)C1=CSC2=NC3=C(CNC\C3=C/c3ccccc3Cl)C(N12)c1ccccc1Cl |t:8,11,13|
Show InChI InChI=1S/C28H20Cl2FN3S/c29-23-7-3-1-5-18(23)13-19-14-32-15-22-26(19)33-28-34(27(22)21-6-2-4-8-24(21)30)25(16-35-28)17-9-11-20(31)12-10-17/h1-13,16,27,32H,14-15H2/b19-13+
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n/an/a 4.63E+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
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50445710
PNG
(CHEMBL3104322)
Show SMILES Cc1ccc(\C=C2/CNCC3=C2N=C2SC=C(N2C3c2ccc(C)cc2)c2ccc(F)cc2)cc1 |c:10,16,t:13|
Show InChI InChI=1S/C30H26FN3S/c1-19-3-7-21(8-4-19)15-24-16-32-17-26-28(24)33-30-34(29(26)23-9-5-20(2)6-10-23)27(18-35-30)22-11-13-25(31)14-12-22/h3-15,18,29,32H,16-17H2,1-2H3/b24-15+
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n/an/a 4.91E+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
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50445705
PNG
(CHEMBL3104327)
Show SMILES COc1ccccc1\C=C1/CNCC2=C1N=C1SC=C(N1C2c1ccccc1OC)c1ccc(Cl)cc1 |c:14,20,t:17|
Show InChI InChI=1S/C30H26ClN3O2S/c1-35-26-9-5-3-7-20(26)15-21-16-32-17-24-28(21)33-30-34(29(24)23-8-4-6-10-27(23)36-2)25(18-37-30)19-11-13-22(31)14-12-19/h3-15,18,29,32H,16-17H2,1-2H3/b21-15+
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n/an/a 5.08E+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))
BDBM50445706
PNG
(CHEMBL3104326)
Show SMILES Clc1ccc(cc1)C1=CSC2=NC3=C(CNC\C3=C/c3ccccc3Cl)C(N12)c1ccccc1Cl |t:8,11,13|
Show InChI InChI=1S/C28H20Cl3N3S/c29-20-11-9-17(10-12-20)25-16-35-28-33-26-19(13-18-5-1-3-7-23(18)30)14-32-15-22(26)27(34(25)28)21-6-2-4-8-24(21)31/h1-13,16,27,32H,14-15H2/b19-13+
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n/an/a 5.20E+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))
BDBM50445703
PNG
(CHEMBL3104329)
Show SMILES Clc1ccc(\C=C2/CNCC3=C2N=C2SC=C(N2C3c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 |c:10,16,t:13|
Show InChI InChI=1S/C28H20Cl3N3S/c29-21-7-1-17(2-8-21)13-20-14-32-15-24-26(20)33-28-34(27(24)19-5-11-23(31)12-6-19)25(16-35-28)18-3-9-22(30)10-4-18/h1-13,16,27,32H,14-15H2/b20-13+
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n/an/a 5.37E+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))
BDBM50445711
PNG
(CHEMBL3104321)
Show SMILES COc1ccccc1\C=C1/CNCC2=C1N=C1SC=C(N1C2c1ccccc1OC)c1ccc(F)cc1 |c:14,20,t:17|
Show InChI InChI=1S/C30H26FN3O2S/c1-35-26-9-5-3-7-20(26)15-21-16-32-17-24-28(21)33-30-34(29(24)23-8-4-6-10-27(23)36-2)25(18-37-30)19-11-13-22(31)14-12-19/h3-15,18,29,32H,16-17H2,1-2H3/b21-15+
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n/an/a 5.50E+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))
BDBM50445709
PNG
(CHEMBL3104323)
Show SMILES Fc1ccc(cc1)C1=CSC2=NC3=C(CNC\C3=C/c3ccc(Cl)cc3)C(N12)c1ccc(Cl)cc1 |t:8,11,13|
Show InChI InChI=1S/C28H20Cl2FN3S/c29-21-7-1-17(2-8-21)13-20-14-32-15-24-26(20)33-28-34(27(24)19-3-9-22(30)10-4-19)25(16-35-28)18-5-11-23(31)12-6-18/h1-13,16,27,32H,14-15H2/b20-13+
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n/an/a 5.73E+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))
BDBM50445712
PNG
(CHEMBL3104320)
Show SMILES Fc1ccc(cc1)C1=CSC2=NC3=C(CNC\C3=C/c3ccccc3Cl)C(N12)c1ccccc1Cl |t:8,11,13|
Show InChI InChI=1S/C28H20Cl2FN3S/c29-23-7-3-1-5-18(23)13-19-14-32-15-22-26(19)33-28-34(27(22)21-6-2-4-8-24(21)30)25(16-35-28)17-9-11-20(31)12-10-17/h1-13,16,27,32H,14-15H2/b19-13+
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n/an/a 6.03E+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
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
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 6.26E+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
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50445692
PNG
(CHEMBL3104449)
Show SMILES Cc1ccc(\C=C2/CNCC3C2NC(=S)NC3c2ccc(C)cc2)cc1
Show InChI InChI=1S/C22H25N3S/c1-14-3-7-16(8-4-14)11-18-12-23-13-19-20(24-22(26)25-21(18)19)17-9-5-15(2)6-10-17/h3-11,19-21,23H,12-13H2,1-2H3,(H2,24,25,26)/b18-11+
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n/an/a 6.27E+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))
BDBM50445710
PNG
(CHEMBL3104322)
Show SMILES Cc1ccc(\C=C2/CNCC3=C2N=C2SC=C(N2C3c2ccc(C)cc2)c2ccc(F)cc2)cc1 |c:10,16,t:13|
Show InChI InChI=1S/C30H26FN3S/c1-19-3-7-21(8-4-19)15-24-16-32-17-26-28(24)33-30-34(29(26)23-9-5-20(2)6-10-23)27(18-35-30)22-11-13-25(31)14-12-22/h3-15,18,29,32H,16-17H2,1-2H3/b24-15+
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n/an/a 6.47E+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
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50445706
PNG
(CHEMBL3104326)
Show SMILES Clc1ccc(cc1)C1=CSC2=NC3=C(CNC\C3=C/c3ccccc3Cl)C(N12)c1ccccc1Cl |t:8,11,13|
Show InChI InChI=1S/C28H20Cl3N3S/c29-20-11-9-17(10-12-20)25-16-35-28-33-26-19(13-18-5-1-3-7-23(18)30)14-32-15-22(26)27(34(25)28)21-6-2-4-8-24(21)31/h1-13,16,27,32H,14-15H2/b19-13+
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n/an/a 7.65E+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
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50445713
PNG
(CHEMBL3102873)
Show SMILES Fc1ccc(cc1)C1=CSC2=NC3=C(CNC\C3=C/c3ccccc3)C(N12)c1ccccc1 |t:8,11,13|
Show InChI InChI=1S/C28H22FN3S/c29-23-13-11-20(12-14-23)25-18-33-28-31-26-22(15-19-7-3-1-4-8-19)16-30-17-24(26)27(32(25)28)21-9-5-2-6-10-21/h1-15,18,27,30H,16-17H2/b22-15+
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n/an/a 7.91E+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
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50445700
PNG
(CHEMBL3104332)
Show SMILES COc1ccc(cc1)C1=CSC2=NC3=C(CNC\C3=C/c3ccccc3Cl)C(N12)c1ccccc1Cl |t:9,12,14|
Show InChI InChI=1S/C29H23Cl2N3OS/c1-35-21-12-10-18(11-13-21)26-17-36-29-33-27-20(14-19-6-2-4-8-24(19)30)15-32-16-23(27)28(34(26)29)22-7-3-5-9-25(22)31/h2-14,17,28,32H,15-16H2,1H3/b20-14+
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n/an/a 7.97E+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))
BDBM50445697
PNG
(CHEMBL3104335)
Show SMILES COc1ccc(cc1)C1=CSC2=NC3=C(CNC\C3=C/c3ccc(Cl)cc3)C(N12)c1ccc(Cl)cc1 |t:9,12,14|
Show InChI InChI=1S/C29H23Cl2N3OS/c1-35-24-12-6-19(7-13-24)26-17-36-29-33-27-21(14-18-2-8-22(30)9-3-18)15-32-16-25(27)28(34(26)29)20-4-10-23(31)11-5-20/h2-14,17,28,32H,15-16H2,1H3/b21-14+
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n/an/a 8.44E+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
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50445711
PNG
(CHEMBL3104321)
Show SMILES COc1ccccc1\C=C1/CNCC2=C1N=C1SC=C(N1C2c1ccccc1OC)c1ccc(F)cc1 |c:14,20,t:17|
Show InChI InChI=1S/C30H26FN3O2S/c1-35-26-9-5-3-7-20(26)15-21-16-32-17-24-28(21)33-30-34(29(24)23-8-4-6-10-27(23)36-2)25(18-37-30)19-11-13-22(31)14-12-19/h3-15,18,29,32H,16-17H2,1-2H3/b21-15+
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n/an/a 8.75E+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))
BDBM50445702
PNG
(CHEMBL3104330)
Show SMILES Fc1ccc(\C=C2/CNCC3=C2N=C2SC=C(N2C3c2ccc(F)cc2)c2ccc(Cl)cc2)cc1 |c:10,16,t:13|
Show InChI InChI=1S/C28H20ClF2N3S/c29-21-7-3-18(4-8-21)25-16-35-28-33-26-20(13-17-1-9-22(30)10-2-17)14-32-15-24(26)27(34(25)28)19-5-11-23(31)12-6-19/h1-13,16,27,32H,14-15H2/b20-13+
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n/an/a 1.03E+4n/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
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50445701
PNG
(CHEMBL3104331)
Show SMILES COc1ccc(cc1)C1=CSC2=NC3=C(CNC\C3=C/c3ccccc3)C(N12)c1ccccc1 |t:9,12,14|
Show InChI InChI=1S/C29H25N3OS/c1-33-24-14-12-21(13-15-24)26-19-34-29-31-27-23(16-20-8-4-2-5-9-20)17-30-18-25(27)28(32(26)29)22-10-6-3-7-11-22/h2-16,19,28,30H,17-18H2,1H3/b23-16+
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n/an/a 1.04E+4n/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))
BDBM50445698
PNG
(CHEMBL3104334)
Show SMILES COc1ccc(cc1)C1=CSC2=NC3=C(CNC\C3=C/c3ccc(C)cc3)C(N12)c1ccc(C)cc1 |t:9,12,14|
Show InChI InChI=1S/C31H29N3OS/c1-20-4-8-22(9-5-20)16-25-17-32-18-27-29(25)33-31-34(30(27)24-10-6-21(2)7-11-24)28(19-36-31)23-12-14-26(35-3)15-13-23/h4-16,19,30,32H,17-18H2,1-3H3/b25-16+
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n/an/a 1.04E+4n/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
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50445698
PNG
(CHEMBL3104334)
Show SMILES COc1ccc(cc1)C1=CSC2=NC3=C(CNC\C3=C/c3ccc(C)cc3)C(N12)c1ccc(C)cc1 |t:9,12,14|
Show InChI InChI=1S/C31H29N3OS/c1-20-4-8-22(9-5-20)16-25-17-32-18-27-29(25)33-31-34(30(27)24-10-6-21(2)7-11-24)28(19-36-31)23-12-14-26(35-3)15-13-23/h4-16,19,30,32H,17-18H2,1-3H3/b25-16+
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n/an/a 1.05E+4n/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))
BDBM50445699
PNG
(CHEMBL3104333)
Show SMILES COc1ccc(cc1)C1=CSC2=NC3=C(CNC\C3=C/c3ccccc3OC)C(N12)c1ccccc1OC |t:9,12,14|
Show InChI InChI=1S/C31H29N3O3S/c1-35-23-14-12-20(13-15-23)26-19-38-31-33-29-22(16-21-8-4-6-10-27(21)36-2)17-32-18-25(29)30(34(26)31)24-9-5-7-11-28(24)37-3/h4-16,19,30,32H,17-18H2,1-3H3/b22-16+
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n/an/a 1.20E+4n/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
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50445700
PNG
(CHEMBL3104332)
Show SMILES COc1ccc(cc1)C1=CSC2=NC3=C(CNC\C3=C/c3ccccc3Cl)C(N12)c1ccccc1Cl |t:9,12,14|
Show InChI InChI=1S/C29H23Cl2N3OS/c1-35-21-12-10-18(11-13-21)26-17-36-29-33-27-20(14-19-6-2-4-8-24(19)30)15-32-16-23(27)28(34(26)29)22-7-3-5-9-25(22)31/h2-14,17,28,32H,15-16H2,1H3/b20-14+
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n/an/a 1.26E+4n/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
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50445697
PNG
(CHEMBL3104335)
Show SMILES COc1ccc(cc1)C1=CSC2=NC3=C(CNC\C3=C/c3ccc(Cl)cc3)C(N12)c1ccc(Cl)cc1 |t:9,12,14|
Show InChI InChI=1S/C29H23Cl2N3OS/c1-35-24-12-6-19(7-13-24)26-17-36-29-33-27-21(14-18-2-8-22(30)9-3-18)15-32-16-25(27)28(34(26)29)20-4-10-23(31)11-5-20/h2-14,17,28,32H,15-16H2,1H3/b21-14+
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n/an/a 1.28E+4n/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))
BDBM50445708
PNG
(CHEMBL3104324)
Show SMILES Fc1ccc(\C=C2/CNCC3=C2N=C2SC=C(N2C3c2ccc(F)cc2)c2ccc(F)cc2)cc1 |c:10,16,t:13|
Show InChI InChI=1S/C28H20F3N3S/c29-21-7-1-17(2-8-21)13-20-14-32-15-24-26(20)33-28-34(27(24)19-5-11-23(31)12-6-19)25(16-35-28)18-3-9-22(30)10-4-18/h1-13,16,27,32H,14-15H2/b20-13+
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n/an/a 1.32E+4n/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
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50445708
PNG
(CHEMBL3104324)
Show SMILES Fc1ccc(\C=C2/CNCC3=C2N=C2SC=C(N2C3c2ccc(F)cc2)c2ccc(F)cc2)cc1 |c:10,16,t:13|
Show InChI InChI=1S/C28H20F3N3S/c29-21-7-1-17(2-8-21)13-20-14-32-15-24-26(20)33-28-34(27(24)19-5-11-23(31)12-6-19)25(16-35-28)18-3-9-22(30)10-4-18/h1-13,16,27,32H,14-15H2/b20-13+
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n/an/a 1.58E+4n/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
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50445709
PNG
(CHEMBL3104323)
Show SMILES Fc1ccc(cc1)C1=CSC2=NC3=C(CNC\C3=C/c3ccc(Cl)cc3)C(N12)c1ccc(Cl)cc1 |t:8,11,13|
Show InChI InChI=1S/C28H20Cl2FN3S/c29-21-7-1-17(2-8-21)13-20-14-32-15-24-26(20)33-28-34(27(24)19-3-9-22(30)10-4-19)25(16-35-28)18-5-11-23(31)12-6-18/h1-13,16,27,32H,14-15H2/b20-13+
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n/an/a 1.58E+4n/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
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