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Compile Data Set for Download or QSAR

Found 30 hits with Last Name = '?ivin' and Initial = 'm'   
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


(Homo sapiens (Human))
BDBM50247011
PNG
(CHEMBL4080419)
Show SMILES Cl.CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C30H37N3O.ClH/c1-31(2)16-17-33(30(34)28-14-13-24-9-3-4-10-25(24)18-28)22-23-8-7-15-32(21-23)29-19-26-11-5-6-12-27(26)20-29;/h3-6,9-14,18,23,29H,7-8,15-17,19-22H2,1-2H3;1H
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0.0110n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate at pH 8 by stopped flow assay


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50247011
PNG
(CHEMBL4080419)
Show SMILES Cl.CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C30H37N3O.ClH/c1-31(2)16-17-33(30(34)28-14-13-24-9-3-4-10-25(24)18-28)22-23-8-7-15-32(21-23)29-19-26-11-5-6-12-27(26)20-29;/h3-6,9-14,18,23,29H,7-8,15-17,19-22H2,1-2H3;1H
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0.0110n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate at pH 8 by stopped flow assay


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
Cholinesterase


(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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0.163n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate at pH 8 by stopped flow assay


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50247022
PNG
(CHEMBL4089230)
Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C30H37N3O/c1-31(2)16-17-33(30(34)28-14-13-24-9-3-4-10-25(24)18-28)22-23-8-7-15-32(21-23)29-19-26-11-5-6-12-27(26)20-29/h3-6,9-14,18,23,29H,7-8,15-17,19-22H2,1-2H3
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n/an/a 1n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured f...


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterase


(Homo sapiens (Human))
BDBM50246979
PNG
(CHEMBL4105611 | US20230331674, Table 1.1)
Show SMILES COCCN(CC1CCCN(Cc2ccccc2)C1)S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H32N2O3S/c1-31-17-16-28(32(29,30)26-14-13-24-11-5-6-12-25(24)18-26)21-23-10-7-15-27(20-23)19-22-8-3-2-4-9-22/h2-6,8-9,11-14,18,23H,7,10,15-17,19-21H2,1H3
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n/an/a 4.90n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured f...


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Mus musculus (mouse))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 5.70n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of AChE in mouse brain homogenate using acetylthiocholine as substrate preincubated for 300 secs followed by substrate addition by Ellman'...


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterase


(Homo sapiens (Human))
BDBM50247010
PNG
(CHEMBL4068039)
Show SMILES Cl.Cl.CNCCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C29H35N3O.2ClH/c1-30-14-16-32(29(33)27-13-12-23-8-2-3-9-24(23)17-27)21-22-7-6-15-31(20-22)28-18-25-10-4-5-11-26(25)19-28;;/h2-5,8-13,17,22,28,30H,6-7,14-16,18-21H2,1H3;2*1H
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n/an/a 18n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured f...


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50027376
PNG
(CHEMBL3338391)
Show SMILES COCCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/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
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n/an/a 21n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured f...


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterase


(Homo sapiens (Human))
BDBM50246974
PNG
(CHEMBL4097939)
Show SMILES COCCCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C30H36N2O2/c1-34-17-7-16-32(30(33)28-14-13-24-9-2-3-10-25(24)18-28)22-23-8-6-15-31(21-23)29-19-26-11-4-5-12-27(26)20-29/h2-5,9-14,18,23,29H,6-8,15-17,19-22H2,1H3
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n/an/a 38n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured f...


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50246977
PNG
(CHEMBL4077192)
Show SMILES O=C(NCC1CCCN(C1)C1Cc2ccccc2C1)c1cccc2ccccc12
Show InChI InChI=1S/C26H28N2O/c29-26(25-13-5-11-20-8-3-4-12-24(20)25)27-17-19-7-6-14-28(18-19)23-15-21-9-1-2-10-22(21)16-23/h1-5,8-13,19,23H,6-7,14-18H2,(H,27,29)
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n/an/a 67n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured f...


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50246976
PNG
(CHEMBL4060562)
Show SMILES COCCN(CC1CCCN(Cc2ccccc2)C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H32N2O2/c1-31-17-16-29(27(30)26-14-13-24-11-5-6-12-25(24)18-26)21-23-10-7-15-28(20-23)19-22-8-3-2-4-9-22/h2-6,8-9,11-14,18,23H,7,10,15-17,19-21H2,1H3
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n/an/a 230n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured f...


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
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 355n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin)


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterase


(Homo sapiens (Human))
BDBM11682
PNG
(2,3-dihydroxybutanedioic acid; 3-[(1S)-1-(dimethyl...)
Show SMILES CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C |r|
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
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n/an/a 370n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human BuChE using butyrylthiocholine as substrate after 1 min by Ellman's method


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50246978
PNG
(CHEMBL4065481)
Show SMILES COCCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2cc(Br)ccc2c1
Show InChI InChI=1S/C29H33BrN2O2/c1-34-14-13-32(29(33)26-9-8-25-16-27(30)11-10-24(25)15-26)20-21-5-4-12-31(19-21)28-17-22-6-2-3-7-23(22)18-28/h2-3,6-11,15-16,21,28H,4-5,12-14,17-20H2,1H3
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n/an/a 410n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured f...


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50246975
PNG
(CHEMBL4078849)
Show SMILES O=C(NCC1CCCN(Cc2nc3ccccc3s2)C1)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H25N3OS/c29-25(21-12-11-19-7-1-2-8-20(19)14-21)26-15-18-6-5-13-28(16-18)17-24-27-22-9-3-4-10-23(22)30-24/h1-4,7-12,14,18H,5-6,13,15-17H2,(H,26,29)
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n/an/a 632n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured f...


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50246973
PNG
(CHEMBL4077386)
Show SMILES COCCN(CC1CCN(Cc2ccccc2)CC1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H32N2O2/c1-31-18-17-29(27(30)26-12-11-24-9-5-6-10-25(24)19-26)21-23-13-15-28(16-14-23)20-22-7-3-2-4-8-22/h2-12,19,23H,13-18,20-21H2,1H3
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n/an/a 702n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured f...


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50247009
PNG
(CHEMBL4075840)
Show SMILES O=C(NCC1CCCN(Cc2ccccc2)C1)c1ccc2ccccc2c1
Show InChI InChI=1S/C24H26N2O/c27-24(23-13-12-21-10-4-5-11-22(21)15-23)25-16-20-9-6-14-26(18-20)17-19-7-2-1-3-8-19/h1-5,7-8,10-13,15,20H,6,9,14,16-18H2,(H,25,27)
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n/an/a 1.44E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured f...


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM11682
PNG
(2,3-dihydroxybutanedioic acid; 3-[(1S)-1-(dimethyl...)
Show SMILES CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C |r|
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
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n/an/a 2.07E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine as substrate after 1 min by Ellman's method


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
Cholinesterase


(Mus musculus (Mouse))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 7.14E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of BuChE in mouse brain homogenate using butyrylthiocholine as substrate preincubated for 300 secs followed by substrate addition by Ellma...


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50247022
PNG
(CHEMBL4089230)
Show SMILES CN(C)CCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C30H37N3O/c1-31(2)16-17-33(30(34)28-14-13-24-9-3-4-10-25(24)18-28)22-23-8-7-15-32(21-23)29-19-26-11-5-6-12-27(26)20-29/h3-6,9-14,18,23,29H,7-8,15-17,19-22H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of mouse AChE using acetylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by E...


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50247009
PNG
(CHEMBL4075840)
Show SMILES O=C(NCC1CCCN(Cc2ccccc2)C1)c1ccc2ccccc2c1
Show InChI InChI=1S/C24H26N2O/c27-24(23-13-12-21-10-4-5-11-22(21)15-23)25-16-20-9-6-14-26(18-20)17-19-7-2-1-3-8-19/h1-5,7-8,10-13,15,20H,6,9,14,16-18H2,(H,25,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of mouse AChE using acetylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by E...


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50246974
PNG
(CHEMBL4097939)
Show SMILES COCCCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C30H36N2O2/c1-34-17-7-16-32(30(33)28-14-13-24-9-2-3-10-25(24)18-28)22-23-8-6-15-31(21-23)29-19-26-11-4-5-12-27(26)20-29/h2-5,9-14,18,23,29H,6-8,15-17,19-22H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of mouse AChE using acetylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by E...


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50246975
PNG
(CHEMBL4078849)
Show SMILES O=C(NCC1CCCN(Cc2nc3ccccc3s2)C1)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H25N3OS/c29-25(21-12-11-19-7-1-2-8-20(19)14-21)26-15-18-6-5-13-28(16-18)17-24-27-22-9-3-4-10-23(22)30-24/h1-4,7-12,14,18H,5-6,13,15-17H2,(H,26,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of mouse AChE using acetylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by E...


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50246976
PNG
(CHEMBL4060562)
Show SMILES COCCN(CC1CCCN(Cc2ccccc2)C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H32N2O2/c1-31-17-16-29(27(30)26-14-13-24-11-5-6-12-25(24)18-26)21-23-10-7-15-28(20-23)19-22-8-3-2-4-9-22/h2-6,8-9,11-14,18,23H,7,10,15-17,19-21H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of mouse AChE using acetylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by E...


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50246977
PNG
(CHEMBL4077192)
Show SMILES O=C(NCC1CCCN(C1)C1Cc2ccccc2C1)c1cccc2ccccc12
Show InChI InChI=1S/C26H28N2O/c29-26(25-13-5-11-20-8-3-4-12-24(20)25)27-17-19-7-6-14-28(18-19)23-15-21-9-1-2-10-22(21)16-23/h1-5,8-13,19,23H,6-7,14-18H2,(H,27,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of mouse AChE using acetylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by E...


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50246978
PNG
(CHEMBL4065481)
Show SMILES COCCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2cc(Br)ccc2c1
Show InChI InChI=1S/C29H33BrN2O2/c1-34-14-13-32(29(33)26-9-8-25-16-27(30)11-10-24(25)15-26)20-21-5-4-12-31(19-21)28-17-22-6-2-3-7-23(22)18-28/h2-3,6-11,15-16,21,28H,4-5,12-14,17-20H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of mouse AChE using acetylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by E...


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50246979
PNG
(CHEMBL4105611 | US20230331674, Table 1.1)
Show SMILES COCCN(CC1CCCN(Cc2ccccc2)C1)S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H32N2O3S/c1-31-17-16-28(32(29,30)26-14-13-24-11-5-6-12-25(24)18-26)21-23-10-7-15-27(20-23)19-22-8-3-2-4-9-22/h2-6,8-9,11-14,18,23H,7,10,15-17,19-21H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of mouse AChE using acetylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by E...


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50246973
PNG
(CHEMBL4077386)
Show SMILES COCCN(CC1CCN(Cc2ccccc2)CC1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H32N2O2/c1-31-18-17-29(27(30)26-12-11-24-9-5-6-10-25(24)19-26)21-23-13-15-28(16-14-23)20-22-7-3-2-4-8-22/h2-12,19,23H,13-18,20-21H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of mouse AChE using acetylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by E...


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
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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n/an/a 1.91E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin)


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50027376
PNG
(CHEMBL3338391)
Show SMILES COCCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/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
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n/an/a 1.02E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of mouse AChE using acetylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by E...


J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
BindingDB Entry DOI: 10.7270/Q2S75JRJ
More data for this
Ligand-Target Pair