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Compile Data Set for Download or QSAR

Found 249 hits with Last Name = 'muckova' and Initial = 'l'   
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
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM412060
PNG
(2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)...)
Show SMILES Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(CC1)C(=O)N1CCN(CC1)C1COC1
Show InChI InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37)
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<0.200n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114580
BindingDB Entry DOI: 10.7270/Q261149W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50458458
PNG
(CHEMBL4210729)
Show SMILES COc1ccc(Cn2cc(C(=O)NCCCNc3c4CCCCc4nc4cc(Cl)ccc34)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C34H33ClN4O3/c1-42-24-14-11-22(12-15-24)20-39-21-28(33(40)27-8-3-5-10-31(27)39)34(41)37-18-6-17-36-32-25-7-2-4-9-29(25)38-30-19-23(35)13-16-26(30)32/h3,5,8,10-16,19,21H,2,4,6-7,9,17-18,20H2,1H3,(H,36,38)(H,37,41)
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 1.60n/an/an/an/an/an/an/an/a



University of Defence

Curated by ChEMBL


Assay Description
Mixed type inhibition of human erythrocyte AChE assessed as enzyme-substrate-inhibitor complex using varying levels of acetylthiocholine iodide as su...

Eur J Med Chem 150: 292-306 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.083
BindingDB Entry DOI: 10.7270/Q2W95CT0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50458458
PNG
(CHEMBL4210729)
Show SMILES COc1ccc(Cn2cc(C(=O)NCCCNc3c4CCCCc4nc4cc(Cl)ccc34)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C34H33ClN4O3/c1-42-24-14-11-22(12-15-24)20-39-21-28(33(40)27-8-3-5-10-31(27)39)34(41)37-18-6-17-36-32-25-7-2-4-9-29(25)38-30-19-23(35)13-16-26(30)32/h3,5,8,10-16,19,21H,2,4,6-7,9,17-18,20H2,1H3,(H,36,38)(H,37,41)
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 3.30n/an/an/an/an/an/an/an/a



University of Defence

Curated by ChEMBL


Assay Description
Mixed type inhibition of human erythrocyte AChE assessed as enzyme-inhibitor complex using varying levels of acetylthiocholine iodide as substrate pr...

Eur J Med Chem 150: 292-306 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.083
BindingDB Entry DOI: 10.7270/Q2W95CT0
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM268079
PNG
(2-[(3R)-3-methylmorpholin-4-yl]-4-(1-methyl-1H-pyr...)
Show SMILES C[C@@H]1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1 |r|
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 7n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114580
BindingDB Entry DOI: 10.7270/Q261149W
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50571189
PNG
(CHEMBL4856400)
Show SMILES Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 |r,t:1,TLB:20:9:6:4.8.3,THB:2:3:6:11.10.9|
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 23n/an/an/an/an/an/an/an/a


TBA

Assay Description
Non competitive type inhibition of human AChE assessed as inhibition constant using varying levels of acetylthiocholine as substrate by double recipr...

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50133473
PNG
(CHEMBL3632994)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)NCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C35H46ClN3O3/c1-22-23(2)33-26(24(3)32(22)40)17-18-35(4,42-33)34(41)38-20-12-8-6-5-7-11-19-37-31-27-13-9-10-14-29(27)39-30-21-25(36)15-16-28(30)31/h15-16,21,40H,5-14,17-20H2,1-4H3,(H,37,39)(H,38,41)
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 50n/an/an/an/an/an/an/an/a



University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured...

J Med Chem 58: 8985-9003 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01325
BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50523376
PNG
(CHEMBL4589980)
Show SMILES Clc1cccc2nc3CCCCc3c(NCCCCCCC(=O)NCCc3c[nH]c4ccccc34)c12
Show InChI InChI=1S/C30H35ClN4O/c31-24-12-9-15-27-29(24)30(23-11-5-7-14-26(23)35-27)33-18-8-2-1-3-16-28(36)32-19-17-21-20-34-25-13-6-4-10-22(21)25/h4,6,9-10,12-13,15,20,34H,1-3,5,7-8,11,14,16-19H2,(H,32,36)(H,33,35)
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n/an/a 0.00800n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50028685
PNG
(CHEMBL3356536)
Show SMILES Oc1cccc2C(=O)C(NCCNc3c4CCCCc4nc4cc(Cl)ccc34)=CC(=O)c12 |c:30|
Show InChI InChI=1S/C25H22ClN3O3/c26-14-8-9-16-19(12-14)29-18-6-2-1-4-15(18)24(16)28-11-10-27-20-13-22(31)23-17(25(20)32)5-3-7-21(23)30/h3,5,7-9,12-13,27,30H,1-2,4,6,10-11H2,(H,28,29)
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n/an/a 0.720n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50523394
PNG
(CHEMBL4448188)
Show SMILES Clc1ccc2c(NCCCCCC(=O)NCCc3cc4ccccc4[nH]3)c3CCCCc3nc2c1
Show InChI InChI=1S/C29H33ClN4O/c30-21-13-14-24-27(19-21)34-26-11-6-4-9-23(26)29(24)32-16-7-1-2-12-28(35)31-17-15-22-18-20-8-3-5-10-25(20)33-22/h3,5,8,10,13-14,18-19,33H,1-2,4,6-7,9,11-12,15-17H2,(H,31,35)(H,32,34)
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n/an/a 0.730n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 1.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholine as substrate by DTNB-reagent based Ellman's method

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50099602
PNG
(CHEMBL3343931)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12 |r|
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n/an/a 3.90n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50523387
PNG
(CHEMBL4556281)
Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C30H36ClN5O.2ClH/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37);2*1H/t25-;;/m0../s1
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n/an/a 6.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholine as substrate by DTNB-reagent based Ellman's method

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50523387
PNG
(CHEMBL4556281)
Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C30H36ClN5O.2ClH/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37);2*1H/t25-;;/m0../s1
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n/an/a 6.30n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50523391
PNG
(CHEMBL4449083)
Show SMILES Cl.Cl.N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C30H36ClN5O.2ClH/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37);2*1H/t25-;;/m1../s1
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n/an/a 6.90n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50523377
PNG
(CHEMBL4559593)
Show SMILES Cl.Cl.NC(Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C30H36ClN5O.2ClH/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37);2*1H
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n/an/a 7.40n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50523376
PNG
(CHEMBL4589980)
Show SMILES Clc1cccc2nc3CCCCc3c(NCCCCCCC(=O)NCCc3c[nH]c4ccccc34)c12
Show InChI InChI=1S/C30H35ClN4O/c31-24-12-9-15-27-29(24)30(23-11-5-7-14-26(23)35-27)33-18-8-2-1-3-16-28(36)32-19-17-21-20-34-25-13-6-4-10-22(21)25/h4,6,9-10,12-13,15,20,34H,1-3,5,7-8,11,14,16-19H2,(H,32,36)(H,33,35)
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n/an/a 7.80n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50523387
PNG
(CHEMBL4556281)
Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C30H36ClN5O.2ClH/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37);2*1H/t25-;;/m0../s1
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n/an/a 9.10n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50523387
PNG
(CHEMBL4556281)
Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C30H36ClN5O.2ClH/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37);2*1H/t25-;;/m0../s1
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n/an/a 9.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BuChE using butyrylthiocholine as substrate by Ellman's method

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50571189
PNG
(CHEMBL4856400)
Show SMILES Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 |r,t:1,TLB:20:9:6:4.8.3,THB:2:3:6:11.10.9|
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TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholine as substrate by DTNB-reagent based Ellman's method

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50571190
PNG
(CHEMBL4878434)
Show SMILES Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 |r,t:1,TLB:20:9:6:4.8.3,THB:2:3:6:11.10.9|
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n/an/a 12n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholine as substrate by DTNB-reagent based Ellman's method

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50523377
PNG
(CHEMBL4559593)
Show SMILES Cl.Cl.NC(Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C30H36ClN5O.2ClH/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37);2*1H
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n/an/a 13n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM8987
PNG
(6-chloro-1,2,3,4-tetrahydroacridin-9-amine | 6-chl...)
Show SMILES Nc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C13H13ClN2/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h5-7H,1-4H2,(H2,15,16)
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n/an/a 18n/an/an/an/an/an/a



University of Defence

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...

Eur J Med Chem 150: 292-306 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.083
BindingDB Entry DOI: 10.7270/Q2W95CT0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50523375
PNG
(CHEMBL4555818)
Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C31H38ClN5O.2ClH/c32-22-14-15-25-29(19-22)37-28-13-7-5-11-24(28)30(25)34-16-8-2-1-3-9-17-35-31(38)26(33)18-21-20-36-27-12-6-4-10-23(21)27;;/h4,6,10,12,14-15,19-20,26,36H,1-3,5,7-9,11,13,16-18,33H2,(H,34,37)(H,35,38);2*1H/t26-;;/m0../s1
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n/an/a 19n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50133449
PNG
(CHEMBL3632988)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)NCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C29H34ClN3O3/c1-16-17(2)27-20(18(3)26(16)34)11-12-29(4,36-27)28(35)32-14-13-31-25-21-7-5-6-8-23(21)33-24-15-19(30)9-10-22(24)25/h9-10,15,34H,5-8,11-14H2,1-4H3,(H,31,33)(H,32,35)
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n/an/a 20n/an/an/an/an/an/a



University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins...

J Med Chem 58: 8985-9003 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01325
BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM8987
PNG
(6-chloro-1,2,3,4-tetrahydroacridin-9-amine | 6-chl...)
Show SMILES Nc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C13H13ClN2/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h5-7H,1-4H2,(H2,15,16)
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n/an/a 20n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM8987
PNG
(6-chloro-1,2,3,4-tetrahydroacridin-9-amine | 6-chl...)
Show SMILES Nc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C13H13ClN2/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h5-7H,1-4H2,(H2,15,16)
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TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholine as substrate by DTNB-reagent based Ellman's method

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM8987
PNG
(6-chloro-1,2,3,4-tetrahydroacridin-9-amine | 6-chl...)
Show SMILES Nc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C13H13ClN2/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h5-7H,1-4H2,(H2,15,16)
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n/an/a 20n/an/an/an/an/an/a



University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 min...

J Med Chem 58: 8985-9003 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01325
BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50571188
PNG
(CHEMBL4874244)
Show SMILES Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 |r,t:1,TLB:20:9:6:4.8.3,THB:2:3:6:11.10.9|
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n/an/a 23n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human AChE using acetylthiocholine as substrate by DTNB-reagent based Ellman's method

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50523388
PNG
(CHEMBL4556575)
Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCNc1c2CCCCc2nc2ccccc12 |r|
Show InChI InChI=1S/C29H35N5O.2ClH/c30-24(18-20-19-33-25-13-5-2-10-21(20)25)29(35)32-17-9-1-8-16-31-28-22-11-3-6-14-26(22)34-27-15-7-4-12-23(27)28;;/h2-3,5-6,10-11,13-14,19,24,33H,1,4,7-9,12,15-18,30H2,(H,31,34)(H,32,35);2*1H/t24-;;/m0../s1
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University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50523389
PNG
(CHEMBL4559477)
Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCNc1c2CCCCc2nc2ccccc12 |r|
Show InChI InChI=1S/C31H39N5O.2ClH/c32-26(20-22-21-35-27-15-7-4-12-23(22)27)31(37)34-19-11-3-1-2-10-18-33-30-24-13-5-8-16-28(24)36-29-17-9-6-14-25(29)30;;/h4-5,7-8,12-13,15-16,21,26,35H,1-3,6,9-11,14,17-20,32H2,(H,33,36)(H,34,37);2*1H/t26-;;/m0../s1
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n/an/a 25n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50523383
PNG
(CHEMBL4438120)
Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCNc1c2CCCCc2nc2ccccc12 |r|
Show InChI InChI=1S/C27H31N5O.2ClH/c28-22(16-18-17-31-23-11-4-1-8-19(18)23)27(33)30-15-7-14-29-26-20-9-2-5-12-24(20)32-25-13-6-3-10-21(25)26;;/h1-2,4-5,8-9,11-12,17,22,31H,3,6-7,10,13-16,28H2,(H,29,32)(H,30,33);2*1H/t22-;;/m0../s1
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n/an/a 40n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50458458
PNG
(CHEMBL4210729)
Show SMILES COc1ccc(Cn2cc(C(=O)NCCCNc3c4CCCCc4nc4cc(Cl)ccc34)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C34H33ClN4O3/c1-42-24-14-11-22(12-15-24)20-39-21-28(33(40)27-8-3-5-10-31(27)39)34(41)37-18-6-17-36-32-25-7-2-4-9-29(25)38-30-19-23(35)13-16-26(30)32/h3,5,8,10-16,19,21H,2,4,6-7,9,17-18,20H2,1H3,(H,36,38)(H,37,41)
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n/an/a 42n/an/an/an/an/an/a



University of Defence

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...

Eur J Med Chem 150: 292-306 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.083
BindingDB Entry DOI: 10.7270/Q2W95CT0
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50571189
PNG
(CHEMBL4856400)
Show SMILES Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 |r,t:1,TLB:20:9:6:4.8.3,THB:2:3:6:11.10.9|
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n/an/a 46n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BuChE using butyrylthiocholine as substrate by Ellman's method

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50523393
PNG
(CHEMBL4466307)
Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C32H40ClN5O.2ClH/c33-23-15-16-26-30(20-23)38-29-14-8-6-12-25(29)31(26)35-17-9-3-1-2-4-10-18-36-32(39)27(34)19-22-21-37-28-13-7-5-11-24(22)28;;/h5,7,11,13,15-16,20-21,27,37H,1-4,6,8-10,12,14,17-19,34H2,(H,35,38)(H,36,39);2*1H/t27-;;/m0../s1
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n/an/a 50n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))		BDBM15581
PNG
(CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...)
Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C
Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
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n/an/a 50n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAO-A preincubated for 5 mins followed by addition of Kynuramine substrate and measured after 30 mins by plate reader method

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113112
BindingDB Entry DOI: 10.7270/Q2P55S8J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))		BDBM50570221
PNG
(CHEMBL4866391)
Show SMILES ClC1=C(NCC#C)C(=O)c2ccccc2C1=O |c:1|
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TBA

Assay Description
Inhibition of human MAO-B preincubated for 5 mins followed by addition of Kynuramine substrate and measured after 30 mins by plate reader method

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113112
BindingDB Entry DOI: 10.7270/Q2P55S8J
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50523375
PNG
(CHEMBL4555818)
Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C31H38ClN5O.2ClH/c32-22-14-15-25-29(19-22)37-28-13-7-5-11-24(28)30(25)34-16-8-2-1-3-9-17-35-31(38)26(33)18-21-20-36-27-12-6-4-10-23(21)27;;/h4,6,10,12,14-15,19-20,26,36H,1-3,5,7-9,11,13,16-18,33H2,(H,34,37)(H,35,38);2*1H/t26-;;/m0../s1
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n/an/a 52n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50458457
PNG
(CHEMBL4213591)
Show SMILES COc1ccc(Cn2cc(C(=O)NCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C38H41ClN4O3/c1-46-28-18-15-26(16-19-28)24-43-25-32(37(44)31-12-6-8-14-35(31)43)38(45)41-22-10-4-2-3-9-21-40-36-29-11-5-7-13-33(29)42-34-23-27(39)17-20-30(34)36/h6,8,12,14-20,23,25H,2-5,7,9-11,13,21-22,24H2,1H3,(H,40,42)(H,41,45)
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n/an/a 52n/an/an/an/an/an/a



University of Defence

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...

Eur J Med Chem 150: 292-306 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.083
BindingDB Entry DOI: 10.7270/Q2W95CT0
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50523379
PNG
(CHEMBL4467355)
Show SMILES Cl.Cl.COc1ccc2nc3CCCCc3c(NCCCCCCNC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)c2c1 |r|
Show InChI InChI=1S/C31H39N5O2.2ClH/c1-38-22-14-15-29-25(19-22)30(24-11-5-7-13-28(24)36-29)33-16-8-2-3-9-17-34-31(37)26(32)18-21-20-35-27-12-6-4-10-23(21)27;;/h4,6,10,12,14-15,19-20,26,35H,2-3,5,7-9,11,13,16-18,32H2,1H3,(H,33,36)(H,34,37);2*1H/t26-;;/m0../s1
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n/an/a 55n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Cholinesterase


(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 |r|
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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n/an/a 56n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50458451
PNG
(CHEMBL4205374)
Show SMILES COc1ccc(Cn2cc(C(=O)NCCNc3c4CCCCc4nc4ccccc34)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C33H32N4O3/c1-40-23-16-14-22(15-17-23)20-37-21-27(32(38)26-10-4-7-13-30(26)37)33(39)35-19-18-34-31-24-8-2-5-11-28(24)36-29-12-6-3-9-25(29)31/h2,4-5,7-8,10-11,13-17,21H,3,6,9,12,18-20H2,1H3,(H,34,36)(H,35,39)
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n/an/a 59n/an/an/an/an/an/a



University of Defence

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...

Eur J Med Chem 150: 292-306 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.083
BindingDB Entry DOI: 10.7270/Q2W95CT0
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50073117
PNG
(CHEMBL3410951)
Show SMILES Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)NCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H35N3O3/c1-17-18(2)27-20(19(3)26(17)33)13-14-29(4,35-27)28(34)31-16-15-30-25-21-9-5-7-11-23(21)32-24-12-8-6-10-22(24)25/h5,7,9,11,33H,6,8,10,12-16H2,1-4H3,(H,30,32)(H,31,34)
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n/an/a 60n/an/an/an/an/an/a



University Hospital Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins...

J Med Chem 58: 8985-9003 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01325
BindingDB Entry DOI: 10.7270/Q29P33GZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50523373
PNG
(CHEMBL4552440)
Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C28H32ClN5O.2ClH/c29-19-11-12-22-26(16-19)34-25-10-4-2-8-21(25)27(22)31-13-5-6-14-32-28(35)23(30)15-18-17-33-24-9-3-1-7-20(18)24;;/h1,3,7,9,11-12,16-17,23,33H,2,4-6,8,10,13-15,30H2,(H,31,34)(H,32,35);2*1H/t23-;;/m0../s1
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n/an/a 62n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50523371
PNG
(CHEMBL4456435)
Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCNc1c2CCCCc2nc2ccccc12 |r|
Show InChI InChI=1S/C32H41N5O.2ClH/c33-27(21-23-22-36-28-16-8-5-13-24(23)28)32(38)35-20-12-4-2-1-3-11-19-34-31-25-14-6-9-17-29(25)37-30-18-10-7-15-26(30)31;;/h5-6,8-9,13-14,16-17,22,27,36H,1-4,7,10-12,15,18-21,33H2,(H,34,37)(H,35,38);2*1H/t27-;;/m0../s1
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n/an/a 64n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50571188
PNG
(CHEMBL4874244)
Show SMILES Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 |r,t:1,TLB:20:9:6:4.8.3,THB:2:3:6:11.10.9|
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n/an/a 68n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BuChE using butyrylthiocholine as substrate by Ellman's method

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128100
BindingDB Entry DOI: 10.7270/Q2WD44BG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50523386
PNG
(CHEMBL4541558)
Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C27H30ClN5O.2ClH/c28-18-10-11-21-25(15-18)33-24-9-4-2-7-20(24)26(21)30-12-5-13-31-27(34)22(29)14-17-16-32-23-8-3-1-6-19(17)23;;/h1,3,6,8,10-11,15-16,22,32H,2,4-5,7,9,12-14,29H2,(H,30,33)(H,31,34);2*1H/t22-;;/m0../s1
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n/an/a 70n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50523382
PNG
(CHEMBL4563209)
Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C29H34ClN5O.2ClH/c30-20-12-13-23-27(17-20)35-26-11-5-3-9-22(26)28(23)32-14-6-1-7-15-33-29(36)24(31)16-19-18-34-25-10-4-2-8-21(19)25;;/h2,4,8,10,12-13,17-18,24,34H,1,3,5-7,9,11,14-16,31H2,(H,32,35)(H,33,36);2*1H/t24-;;/m0../s1
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n/an/a 74n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50458459
PNG
(CHEMBL4215217)
Show SMILES COc1ccc(Cn2cc(C(=O)NCCNc3c4CCCCc4nc4cc(Cl)ccc34)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C33H31ClN4O3/c1-41-23-13-10-21(11-14-23)19-38-20-27(32(39)26-7-3-5-9-30(26)38)33(40)36-17-16-35-31-24-6-2-4-8-28(24)37-29-18-22(34)12-15-25(29)31/h3,5,7,9-15,18,20H,2,4,6,8,16-17,19H2,1H3,(H,35,37)(H,36,40)
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n/an/a 75n/an/an/an/an/an/a



University of Defence

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2...

Eur J Med Chem 150: 292-306 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.083
BindingDB Entry DOI: 10.7270/Q2W95CT0
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50523371
PNG
(CHEMBL4456435)
Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCNc1c2CCCCc2nc2ccccc12 |r|
Show InChI InChI=1S/C32H41N5O.2ClH/c33-27(21-23-22-36-28-16-8-5-13-24(23)28)32(38)35-20-12-4-2-1-3-11-19-34-31-25-14-6-9-17-29(25)37-30-18-10-7-15-26(30)31;;/h5-6,8-9,13-14,16-17,22,27,36H,1-4,7,10-12,15,18-21,33H2,(H,34,37)(H,35,38);2*1H/t27-;;/m0../s1
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n/an/a 76n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50523382
PNG
(CHEMBL4563209)
Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C29H34ClN5O.2ClH/c30-20-12-13-23-27(17-20)35-26-11-5-3-9-22(26)28(23)32-14-6-1-7-15-33-29(36)24(31)16-19-18-34-25-10-4-2-8-21(19)25;;/h2,4,8,10,12-13,17-18,24,34H,1,3,5-7,9,11,14-16,31H2,(H,32,35)(H,33,36);2*1H/t24-;;/m0../s1
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n/an/a 76n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
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