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Compile Data Set for Download or QSAR

Found 4114 hits Enz. Inhib. hit(s) with Target = 'Butyrylcholinesterase'   
Target
(Institution)
LigandTarget
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
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50005193
PNG
(CHEMBL3099496)
Show SMILES [O-][N+](=O)c1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12
Show InChI InChI=1S/C34H41N5O2/c40-39(41)31-21-13-17-27-33(26-16-7-10-20-30(26)38-34(27)31)36-23-12-4-2-1-3-11-22-35-32-24-14-5-8-18-28(24)37-29-19-9-6-15-25(29)32/h5,8,13-14,17-18,21H,1-4,6-7,9-12,15-16,19-20,22-23H2,(H,35,37)(H,36,38)
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Article
0.0600n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human butyrylcholine esterase


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Equus caballus (horse))
BDBM8977
PNG
(CHEMBL175949 | N-[3-(1,2,3,4-Tetrahydroacridin-9-y...)
Show SMILES CC(=O)N(CCCCSc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H42N4OS/c1-25(40)39(23-12-21-36-34-26-13-2-6-17-30(26)37-31-18-7-3-14-27(31)34)22-10-11-24-41-35-28-15-4-8-19-32(28)38-33-20-9-5-16-29(33)35/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,36,37)
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0.110 -56.8n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Equus caballus (horse))
BDBM8975
PNG
(CHEMBL179192 | N-[3-(1,2,3,4-Tetrahydroacridin-9-y...)
Show SMILES CC(=O)N(CCCNc1c2CCCCc2nc2ccccc12)CCCSc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H40N4OS/c1-24(39)38(21-10-20-35-33-25-12-2-6-16-29(25)36-30-17-7-3-13-26(30)33)22-11-23-40-34-27-14-4-8-18-31(27)37-32-19-9-5-15-28(32)34/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,35,36)
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0.230 -55.0n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM8971
PNG
(CHEMBL129108 | N-[8-(1,2,3,4-tetrahydroacridin-9-y...)
Show SMILES C(CCCCSc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H41N3S/c1(3-13-23-35-33-25-15-5-9-19-29(25)36-30-20-10-6-16-26(30)33)2-4-14-24-38-34-27-17-7-11-21-31(27)37-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,36)
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0.400n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Equine Butyrylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Equus caballus (horse))
BDBM8971
PNG
(CHEMBL129108 | N-[8-(1,2,3,4-tetrahydroacridin-9-y...)
Show SMILES C(CCCCSc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H41N3S/c1(3-13-23-35-33-25-15-5-9-19-29(25)36-30-20-10-6-16-26(30)33)2-4-14-24-38-34-27-17-7-11-21-31(27)37-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,36)
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0.400 -53.6n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Equus caballus (horse))
BDBM8976
PNG
(CHEMBL175555 | N-Methyl-N-(1,2,3,4-tetrahydroacrid...)
Show SMILES CN(CCCCSc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H42N4S/c1-38(23-12-21-35-33-25-13-2-6-17-29(25)36-30-18-7-3-14-26(30)33)22-10-11-24-39-34-27-15-4-8-19-31(27)37-32-20-9-5-16-28(32)34/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,35,36)
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0.680 -52.3n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Equus caballus (horse))
BDBM8967
PNG
(N,N-Bis[3-[(1,2,3,4-tetrahydroacridin-9-yl)amino]p...)
Show SMILES C=CCN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H43N5/c1-2-23-40(24-11-21-36-34-26-13-3-7-17-30(26)38-31-18-8-4-14-27(31)34)25-12-22-37-35-28-15-5-9-19-32(28)39-33-20-10-6-16-29(33)35/h2-3,5,7,9,13,15,17,19H,1,4,6,8,10-12,14,16,18,20-25H2,(H,36,38)(H,37,39)
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0.760 -52.0n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50271367
PNG
(CHEMBL489454 | N-Methyl-N-(1,2,3,4-tetrahydroacrid...)
Show SMILES CN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H43N5/c1-39(24-12-22-36-34-27-15-4-8-19-31(27)38-32-20-9-5-16-28(32)34)23-11-10-21-35-33-25-13-2-6-17-29(25)37-30-18-7-3-14-26(30)33/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,35,37)(H,36,38)
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0.820n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human butyrylcholine esterase


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Equus caballus (horse))
BDBM8966
PNG
(N,N-Bis[3-[(1,2,3,4-tetrahydroacridin-9-yl)amino]p...)
Show SMILES CCN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H43N5/c1-2-39(23-11-21-35-33-25-13-3-7-17-29(25)37-30-18-8-4-14-26(30)33)24-12-22-36-34-27-15-5-9-19-31(27)38-32-20-10-6-16-28(32)34/h3,5,7,9,13,15,17,19H,2,4,6,8,10-12,14,16,18,20-24H2,1H3,(H,35,37)(H,36,38)
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0.940 -51.5n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50265253
PNG
((S)-2-amino-3-(1H-indol-3-yl)-N-(2-(1,2,3,4-tetrah...)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C26H29N5O/c27-21(15-17-16-30-22-10-4-1-7-18(17)22)26(32)29-14-13-28-25-19-8-2-5-11-23(19)31-24-12-6-3-9-20(24)25/h1-2,4-5,7-8,10-11,16,21,30H,3,6,9,12-15,27H2,(H,28,31)(H,29,32)/t21-/m0/s1
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1.33n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM8971
PNG
(CHEMBL129108 | N-[8-(1,2,3,4-tetrahydroacridin-9-y...)
Show SMILES C(CCCCSc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H41N3S/c1(3-13-23-35-33-25-15-5-9-19-29(25)36-30-20-10-6-16-26(30)33)2-4-14-24-38-34-27-17-7-11-21-31(27)37-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,36)
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1.65n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM8971
PNG
(CHEMBL129108 | N-[8-(1,2,3,4-tetrahydroacridin-9-y...)
Show SMILES C(CCCCSc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H41N3S/c1(3-13-23-35-33-25-15-5-9-19-29(25)36-30-20-10-6-16-26(30)33)2-4-14-24-38-34-27-17-7-11-21-31(27)37-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,36)
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1.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human butyrylcholine esterase


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50265256
PNG
((S)-1-(2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethy...)
Show SMILES O=C(NCCCCCNc1c2CCCCc2nc2ccccc12)[C@@H]1CCCN1CCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C38H48N6O/c45-38(41-23-11-1-10-22-39-36-27-13-2-6-17-31(27)42-32-18-7-3-14-28(32)36)35-21-12-25-44(35)26-24-40-37-29-15-4-8-19-33(29)43-34-20-9-5-16-30(34)37/h2,4,6,8,13,15,17,19,35H,1,3,5,7,9-12,14,16,18,20-26H2,(H,39,42)(H,40,43)(H,41,45)/t35-/m0/s1
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1.77n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Equus caballus (horse))
BDBM50450709
PNG
(CHEMBL3084810)
Show SMILES CCCCNC(=O)OC1C2CC3CC(C2)CC1C3
Show InChI InChI=1S/C15H25NO2/c1-2-3-4-16-15(17)18-14-12-6-10-5-11(8-12)9-13(14)7-10/h10-14H,2-9H2,1H3,(H,16,17)
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1.80n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Tested for kinetic data for the horse serum Butyrylcholinesterase-Catalyzed Hydrolysis of Butyrylthiocholine; 10e-3/M. sec


Bioorg Med Chem Lett 8: 2747-50 (1999)

More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50265252
PNG
((S)-tert-butyl 3-(1H-indol-3-yl)-1-oxo-1-(2-(1,2,3...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C31H37N5O3/c1-31(2,3)39-30(38)36-27(18-20-19-34-24-13-7-4-10-21(20)24)29(37)33-17-16-32-28-22-11-5-8-14-25(22)35-26-15-9-6-12-23(26)28/h4-5,7-8,10-11,13-14,19,27,34H,6,9,12,15-18H2,1-3H3,(H,32,35)(H,33,37)(H,36,38)/t27-/m0/s1
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1.87n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Equus caballus (horse))
BDBM50072039
PNG
(Butyl-carbamic acid adamantan-1-yl ester | CHEMBL9...)
Show SMILES CCCCNC(=O)OC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C15H25NO2/c1-2-3-4-16-14(17)18-15-8-11-5-12(9-15)7-13(6-11)10-15/h11-13H,2-10H2,1H3,(H,16,17)
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1.90n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Compound was evaluated for irreversible inhibition of Horse serum Butyrylcholinesterase


Bioorg Med Chem Lett 8: 2747-50 (1999)

More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Equus caballus (horse))
BDBM8964
PNG
(CHEMBL75274 | Homodimeric Tacrine Analog 3c | N-[8...)
Show SMILES C(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H42N4/c1(3-13-23-35-33-25-15-5-9-19-29(25)37-30-20-10-6-16-26(30)33)2-4-14-24-36-34-27-17-7-11-21-31(27)38-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,37)(H,36,38)
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2 -49.7n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Equus caballus (horse))
BDBM8963
PNG
(CHEMBL32823 | Homodimeric Tacrine Analog 3b | N-[7...)
Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)
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2 -49.7n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM8969
PNG
(CHEMBL131410 | N,N-bis[3-(1,2,3,4-tetrahydroacridi...)
Show SMILES CC(=O)N(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H41N5O/c1-24(40)39(22-10-20-35-33-25-12-2-6-16-29(25)37-30-17-7-3-13-26(30)33)23-11-21-36-34-27-14-4-8-18-31(27)38-32-19-9-5-15-28(32)34/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,35,37)(H,36,38)
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2n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Equine Butyrylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Equus caballus (horse))
BDBM8969
PNG
(CHEMBL131410 | N,N-bis[3-(1,2,3,4-tetrahydroacridi...)
Show SMILES CC(=O)N(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H41N5O/c1-24(40)39(22-10-20-35-33-25-12-2-6-16-29(25)37-30-17-7-3-13-26(30)33)23-11-21-36-34-27-14-4-8-18-31(27)38-32-19-9-5-15-28(32)34/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,35,37)(H,36,38)
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2 -49.7n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM8963
PNG
(CHEMBL32823 | Homodimeric Tacrine Analog 3b | N-[7...)
Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)
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2n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Equine Butyrylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Equus caballus (horse))
BDBM8963
PNG
(CHEMBL32823 | Homodimeric Tacrine Analog 3b | N-[7...)
Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)
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2 -49.7n/an/an/an/an/a8.025



Universita degli Studi di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Equus caballus (horse))
BDBM50072037
PNG
(Butyl-carbamic acid (S)-bicyclo[2.2.1]hept-2-yl es...)
Show SMILES CCCCNC(=O)OC1C[C@H]2CCC1C2
Show InChI InChI=1S/C12H21NO2/c1-2-3-6-13-12(14)15-11-8-9-4-5-10(11)7-9/h9-11H,2-8H2,1H3,(H,13,14)/t9-,10?,11?/m0/s1
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2.20n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Tested for kinetic data for the horse serum Butyrylcholinesterase-Catalyzed Hydrolysis of Butyrylthiocholine; 10e-3/M. sec


Bioorg Med Chem Lett 8: 2747-50 (1999)

More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Equus caballus (horse))
BDBM8972
PNG
(N-(1,2,3,4-Tetrahydroacridin-9-yl)-9-[(1,2,3,4-tet...)
Show SMILES C(CCCCNc1c2CCCCc2nc2ccccc12)CCCCSc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H43N3S/c1(2-4-14-24-36-34-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)34)3-5-15-25-39-35-28-18-8-12-22-32(28)38-33-23-13-9-19-29(33)35/h6,8,10,12,16,18,20,22H,1-5,7,9,11,13-15,17,19,21,23-25H2,(H,36,37)
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2.30 -49.3n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50027375
PNG
(CHEMBL3338394)
Show SMILES COCCN(C[C@@H]1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1/C29H34N2O2/c1-33-16-15-31(29(32)27-13-12-23-8-2-3-9-24(23)17-27)21-22-7-6-14-30(20-22)28-18-25-10-4-5-11-26(25)19-28/h2-5,8-13,17,22,28H,6-7,14-16,18-21H2,1H3/t22-/s2
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2.70n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE at 50 nM by stopped flow apparatus method


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholinesterase


(Equus caballus (horse))
BDBM8968
PNG
(2-{bis[3-(1,2,3,4-tetrahydroacridin-9-ylamino)prop...)
Show SMILES OCCN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H43N5O/c40-24-23-39(21-9-19-35-33-25-11-1-5-15-29(25)37-30-16-6-2-12-26(30)33)22-10-20-36-34-27-13-3-7-17-31(27)38-32-18-8-4-14-28(32)34/h1,3,5,7,11,13,15,17,40H,2,4,6,8-10,12,14,16,18-24H2,(H,35,37)(H,36,38)
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3.30 -48.4n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50219206
PNG
(Anthracen-9-yl (10H-phenothiazine-10yl) methanone,...)
Show SMILES O=C(N1c2ccccc2Sc2ccccc12)c1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C27H17NOS/c29-27(26-20-11-3-1-9-18(20)17-19-10-2-4-12-21(19)26)28-22-13-5-7-15-24(22)30-25-16-8-6-14-23(25)28/h1-17H
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3.5n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of human plasma BuChE activity


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Equus caballus (horse))
BDBM8974
PNG
(CHEMBL367067 | N-Methyl-N-(1,2,3,4-tetrahydroacrid...)
Show SMILES CN(CCCNc1c2CCCCc2nc2ccccc12)CCCSc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H40N4S/c1-37(21-10-20-34-32-24-12-2-6-16-28(24)35-29-17-7-3-13-25(29)32)22-11-23-38-33-26-14-4-8-18-30(26)36-31-19-9-5-15-27(31)33/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,34,35)
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4.20 -47.8n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Equus caballus (horse))
BDBM8965
PNG
(CHEMBL338755 | Tacrine Dimer 4a | methylbis[3-(1,2...)
Show SMILES CN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H41N5/c1-38(22-10-20-34-32-24-12-2-6-16-28(24)36-29-17-7-3-13-25(29)32)23-11-21-35-33-26-14-4-8-18-30(26)37-31-19-9-5-15-27(31)33/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,34,36)(H,35,37)
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6 -46.9n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM8965
PNG
(CHEMBL338755 | Tacrine Dimer 4a | methylbis[3-(1,2...)
Show SMILES CN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H41N5/c1-38(22-10-20-34-32-24-12-2-6-16-28(24)36-29-17-7-3-13-25(29)32)23-11-21-35-33-26-14-4-8-18-30(26)37-31-19-9-5-15-27(31)33/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,34,36)(H,35,37)
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6n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Equine Butyrylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
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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7n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Equine Butyrylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholinesterase


(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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7 -46.5n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholine esterase


(Homo sapiens (human))
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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7 -46.5n/an/an/an/an/a8.025



Universita di Siena



Assay Description
The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholinesterase


(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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7 -46.5n/an/an/an/an/a8.025



Universita degli Studi di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholine esterase


(Homo sapiens (human))
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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7n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholinesterase


(Equus caballus (horse))
BDBM50016848
PNG
(CHEMBL3276408)
Show SMILES [I-].[I-].C(CCC[n+]1c2ccccc2cc2ccccc12)CC[n+]1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C32H30N2.2HI/c1(11-21-33-29-17-7-3-13-25(29)23-26-14-4-8-18-30(26)33)2-12-22-34-31-19-9-5-15-27(31)24-28-16-6-10-20-32(28)34;;/h3-10,13-20,23-24H,1-2,11-12,21-22H2;2*1H/q+2;;/p-2
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7.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible mixed-type inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor comp...


J Med Chem 20: 1617-23 (1978)

More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50056112
PNG
(CHEMBL3326702)
Show SMILES COc1cc2cc(C(=O)NCCCCCNc3c4CCCCc4nc4ccccc34)c(=O)oc2cc1OC
Show InChI InChI=1S/C30H33N3O5/c1-36-26-17-19-16-22(30(35)38-25(19)18-27(26)37-2)29(34)32-15-9-3-8-14-31-28-20-10-4-6-12-23(20)33-24-13-7-5-11-21(24)28/h4,6,10,12,16-18H,3,5,7-9,11,13-15H2,1-2H3,(H,31,33)(H,32,34)
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8.10n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BChE assessed as acetylthiocholine hydrolysis


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50005192
PNG
(CHEMBL3099497)
Show SMILES Nc1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12
Show InChI InChI=1S/C34H43N5/c35-28-18-13-17-27-33(26-16-7-10-21-31(26)39-34(27)28)37-23-12-4-2-1-3-11-22-36-32-24-14-5-8-19-29(24)38-30-20-9-6-15-25(30)32/h5,8,13-14,17-19H,1-4,6-7,9-12,15-16,20-23,35H2,(H,36,38)(H,37,39)
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8.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human butyrylcholine esterase


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
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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8.70n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using acetylthiocholine as substrate


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholine esterase


(Homo sapiens (human))
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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8.70n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BChE assessed as acetylthiocholine hydrolysis


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50308418
PNG
(CHEMBL605824 | N-[2-(N',N'-diisopropylamin...)
Show SMILES CC(C)N(CCNC(=O)N1c2ccccc2Sc2ccccc12)C(C)C
Show InChI InChI=1S/C21H27N3OS/c1-15(2)23(16(3)4)14-13-22-21(25)24-17-9-5-7-11-19(17)26-20-12-8-6-10-18(20)24/h5-12,15-16H,13-14H2,1-4H3,(H,22,25)
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9n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Equus caballus (horse))
BDBM50135653
PNG
(2,4,6,8,10,12-hexa(2-chloro phenylmethyl)-2,4,6,8,...)
Show SMILES Clc1ccccc1CNC1C2N(Cc3ccccc3Cl)C3C(N(Cc4ccccc4Cl)C4(CC4N2Cc2ccccc2Cl)N3Cc2ccccc2Cl)N1Cc1ccccc1Cl
Show InChI InChI=1S/C49H44Cl6N6/c50-38-19-7-1-13-32(38)26-56-45-46-57(27-33-14-2-8-20-39(33)51)44-25-49(44)60(30-36-17-5-11-23-42(36)54)47(58(45)28-34-15-3-9-21-40(34)52)48(59(46)29-35-16-4-10-22-41(35)53)61(49)31-37-18-6-12-24-43(37)55/h1-24,44-48,56H,25-31H2
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10n/an/an/an/an/an/an/an/a



National Chung-Hsing University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Butyrylcholinesterase


Bioorg Med Chem Lett 13: 2887-90 (2003)

More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50122491
PNG
((1,2,3,4-Tetrahydro-acridin-9-yl)-[5-(1,2,3,4-tetr...)
Show SMILES C(CCNc1c2CCCCc2nc2ccccc12)CCSc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C31H35N3S/c1(10-20-32-30-22-12-2-6-16-26(22)33-27-17-7-3-13-23(27)30)11-21-35-31-24-14-4-8-18-28(24)34-29-19-9-5-15-25(29)31/h2,4,6,8,12,14,16,18H,1,3,5,7,9-11,13,15,17,19-21H2,(H,32,33)
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10n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Equine Butyrylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50122492
PNG
(CHEMBL131386 | N-[3-(6,8-Dichloro-1,2,3,4-tetrahyd...)
Show SMILES CN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2cc(Cl)cc(Cl)c12
Show InChI InChI=1S/C33H39Cl2N5/c1-40(18-8-16-36-32-23-10-2-5-13-27(23)38-28-14-6-3-11-24(28)32)19-9-17-37-33-25-12-4-7-15-29(25)39-30-21-22(34)20-26(35)31(30)33/h2,5,10,13,20-21H,3-4,6-9,11-12,14-19H2,1H3,(H,36,38)(H,37,39)
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11n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Equine Butyrylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Equus caballus (horse))
BDBM50016875
PNG
(CHEMBL3276431)
Show SMILES [Br-].CC(=O)OCC[n+]1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C17H16NO2.BrH/c1-13(19)20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)18;/h2-9,12H,10-11H2,1H3;1H/q+1;/p-1
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11n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible competitive inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor com...


J Med Chem 20: 1617-23 (1978)

More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Equus caballus (horse))
BDBM50016871
PNG
(CHEMBL3276432)
Show SMILES [Br-].CC(=O)OCC[n+]1ccccc1
Show InChI InChI=1S/C9H12NO2.BrH/c1-9(11)12-8-7-10-5-3-2-4-6-10;/h2-6H,7-8H2,1H3;1H/q+1;/p-1
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11n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible competitive inhibition of horse serum butyrylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor com...


J Med Chem 20: 1617-23 (1978)

More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50265254
PNG
((S)-tert-butyl 1,5-dioxo-1,5-bis(2-(1,2,3,4-tetrah...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](CCC(=O)NCCNc1c2CCCCc2nc2ccccc12)C(=O)NCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C40H51N7O4/c1-40(2,3)51-39(50)47-34(38(49)44-25-24-43-37-28-14-6-10-18-32(28)46-33-19-11-7-15-29(33)37)20-21-35(48)41-22-23-42-36-26-12-4-8-16-30(26)45-31-17-9-5-13-27(31)36/h4,6,8,10,12,14,16,18,34H,5,7,9,11,13,15,17,19-25H2,1-3H3,(H,41,48)(H,42,45)(H,43,46)(H,44,49)(H,47,50)/t34-/m0/s1
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12.6n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50219206
PNG
(Anthracen-9-yl (10H-phenothiazine-10yl) methanone,...)
Show SMILES O=C(N1c2ccccc2Sc2ccccc12)c1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C27H17NOS/c29-27(26-20-11-3-1-9-18(20)17-19-10-2-4-12-21(19)26)28-22-13-5-7-15-24(22)30-25-16-8-6-14-23(25)28/h1-17H
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16n/an/an/an/an/an/an/an/a



Dalhousie University



Assay Description
Inhibition constant using AChE or BuChE.


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50056107
PNG
(CHEMBL3326704)
Show SMILES O=C(NCCCCCCNc1c2CCCCc2nc2ccccc12)c1cc2ccccc2oc1=O
Show InChI InChI=1S/C29H31N3O3/c33-28(23-19-20-11-3-8-16-26(20)35-29(23)34)31-18-10-2-1-9-17-30-27-21-12-4-6-14-24(21)32-25-15-7-5-13-22(25)27/h3-4,6,8,11-12,14,16,19H,1-2,5,7,9-10,13,15,17-18H2,(H,30,32)(H,31,33)
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16n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BChE assessed as acetylthiocholine hydrolysis


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50056109
PNG
(CHEMBL3326709)
Show SMILES FC(F)(F)Oc1ccc2oc(=O)c(cc2c1)C(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C30H30F3N3O4/c31-30(32,33)40-20-13-14-26-19(17-20)18-23(29(38)39-26)28(37)35-16-8-2-1-7-15-34-27-21-9-3-5-11-24(21)36-25-12-6-4-10-22(25)27/h3,5,9,11,13-14,17-18H,1-2,4,6-8,10,12,15-16H2,(H,34,36)(H,35,37)
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18n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BChE assessed as acetylthiocholine hydrolysis


Citation and Details
More data for this
Ligand-Target Pair
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