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PubMed code 26827140

Compile data set for download or QSAR
Found 83 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Cholinesterase


(Equus caballus (Horse))		BDBM50500766
PNG
(CHEMBL3754409)
Show SMILES I.CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1 |t:18|
Show InChI InChI=1S/C22H27IN2S.HI/c1-22(2,3)19-11-9-18(10-12-19)16-25(15-17-7-5-4-6-8-17)21-24-14-20(13-23)26-21;/h4-12,20H,13-16H2,1-3H3;1H
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 270n/an/an/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as steady state inhibition constant preincubated fo...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500766
PNG
(CHEMBL3754409)
Show SMILES I.CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1 |t:18|
Show InChI InChI=1S/C22H27IN2S.HI/c1-22(2,3)19-11-9-18(10-12-19)16-25(15-17-7-5-4-6-8-17)21-24-14-20(13-23)26-21;/h4-12,20H,13-16H2,1-3H3;1H
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 400n/an/an/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate assessed as steady state inhibition constant pre...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500752
PNG
(CHEMBL3754327)
Show SMILES Br.CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1 |t:18|
Show InChI InChI=1S/C22H27BrN2S.BrH/c1-22(2,3)19-11-9-18(10-12-19)16-25(15-17-7-5-4-6-8-17)21-24-14-20(13-23)26-21;/h4-12,20H,13-16H2,1-3H3;1H
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 440n/an/an/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate assessed as steady state inhibition constant pre...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500752
PNG
(CHEMBL3754327)
Show SMILES Br.CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1 |t:18|
Show InChI InChI=1S/C22H27BrN2S.BrH/c1-22(2,3)19-11-9-18(10-12-19)16-25(15-17-7-5-4-6-8-17)21-24-14-20(13-23)26-21;/h4-12,20H,13-16H2,1-3H3;1H
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 620n/an/an/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as steady state inhibition constant preincubated fo...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500760
PNG
(CHEMBL3754622)
Show SMILES I.Clc1ccc(CN(Cc2cccnc2)C2=NCC(CI)S2)cc1 |t:15|
Show InChI InChI=1S/C17H17ClIN3S.HI/c18-15-5-3-13(4-6-15)11-22(12-14-2-1-7-20-9-14)17-21-10-16(8-19)23-17;/h1-7,9,16H,8,10-12H2;1H
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 670n/an/an/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as steady state inhibition constant preincubated fo...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500766
PNG
(CHEMBL3754409)
Show SMILES I.CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1 |t:18|
Show InChI InChI=1S/C22H27IN2S.HI/c1-22(2,3)19-11-9-18(10-12-19)16-25(15-17-7-5-4-6-8-17)21-24-14-20(13-23)26-21;/h4-12,20H,13-16H2,1-3H3;1H
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 1.20E+3n/an/an/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as steady state inhibition constant preincubated...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500755
PNG
(CHEMBL3752466)
Show SMILES I.CC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1 |t:17|
Show InChI InChI=1S/C21H25IN2S.HI/c1-16(2)19-10-8-18(9-11-19)15-24(14-17-6-4-3-5-7-17)21-23-13-20(12-22)25-21;/h3-11,16,20H,12-15H2,1-2H3;1H
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 1.34E+3n/an/an/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as steady state inhibition constant preincubated fo...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500756
PNG
(CHEMBL3752908)
Show SMILES I.ICC1CN=C(Nc2ccccn2)S1 |t:4|
Show InChI InChI=1S/C9H10IN3S.HI/c10-5-7-6-12-9(14-7)13-8-3-1-2-4-11-8;/h1-4,7H,5-6H2,(H,11,12,13);1H
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 1.53E+3n/an/an/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as steady state inhibition constant preincubated...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500755
PNG
(CHEMBL3752466)
Show SMILES I.CC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1 |t:17|
Show InChI InChI=1S/C21H25IN2S.HI/c1-16(2)19-10-8-18(9-11-19)15-24(14-17-6-4-3-5-7-17)21-23-13-20(12-22)25-21;/h3-11,16,20H,12-15H2,1-2H3;1H
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 2.09E+3n/an/an/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate assessed as steady state inhibition constant pre...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500757
PNG
(CHEMBL3752682)
Show SMILES Br.CC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1 |t:17|
Show InChI InChI=1S/C21H25BrN2S.BrH/c1-16(2)19-10-8-18(9-11-19)15-24(14-17-6-4-3-5-7-17)21-23-13-20(12-22)25-21;/h3-11,16,20H,12-15H2,1-2H3;1H
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 3.54E+3n/an/an/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate assessed as steady state inhibition constant pre...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500760
PNG
(CHEMBL3754622)
Show SMILES I.Clc1ccc(CN(Cc2cccnc2)C2=NCC(CI)S2)cc1 |t:15|
Show InChI InChI=1S/C17H17ClIN3S.HI/c18-15-5-3-13(4-6-15)11-22(12-14-2-1-7-20-9-14)17-21-10-16(8-19)23-17;/h1-7,9,16H,8,10-12H2;1H
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 3.60E+3n/an/an/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as steady state inhibition constant preincubated...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500758
PNG
(CHEMBL3753216)
Show SMILES Br.COc1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1 |t:16|
Show InChI InChI=1S/C19H21BrN2OS.BrH/c1-23-17-9-7-16(8-10-17)14-22(13-15-5-3-2-4-6-15)19-21-12-18(11-20)24-19;/h2-10,18H,11-14H2,1H3;1H
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 7.37E+3n/an/an/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate assessed as steady state inhibition constant pre...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500755
PNG
(CHEMBL3752466)
Show SMILES I.CC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1 |t:17|
Show InChI InChI=1S/C21H25IN2S.HI/c1-16(2)19-10-8-18(9-11-19)15-24(14-17-6-4-3-5-7-17)21-23-13-20(12-22)25-21;/h3-11,16,20H,12-15H2,1-2H3;1H
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 7.56E+3n/an/an/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as steady state inhibition constant preincubated...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500748
PNG
(CHEMBL3753156)
Show SMILES I.COc1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1 |t:16|
Show InChI InChI=1S/C19H21IN2OS.HI/c1-23-17-9-7-16(8-10-17)14-22(13-15-5-3-2-4-6-15)19-21-12-18(11-20)24-19;/h2-10,18H,11-14H2,1H3;1H
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 7.81E+3n/an/an/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate assessed as steady state inhibition constant pre...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500746
PNG
(CHEMBL3753531)
Show SMILES Br.Clc1ccc(CN(Cc2cccnc2)C2=NCC(CBr)S2)cc1 |t:15|
Show InChI InChI=1S/C17H17BrClN3S.BrH/c18-8-16-10-21-17(23-16)22(12-14-2-1-7-20-9-14)11-13-3-5-15(19)6-4-13;/h1-7,9,16H,8,10-12H2;1H
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 9.51E+3n/an/an/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as steady state inhibition constant preincubated fo...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500746
PNG
(CHEMBL3753531)
Show SMILES Br.Clc1ccc(CN(Cc2cccnc2)C2=NCC(CBr)S2)cc1 |t:15|
Show InChI InChI=1S/C17H17BrClN3S.BrH/c18-8-16-10-21-17(23-16)22(12-14-2-1-7-20-9-14)11-13-3-5-15(19)6-4-13;/h1-7,9,16H,8,10-12H2;1H
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 1.99E+4n/an/an/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate assessed as steady state inhibition constant preincubated...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		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 22n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's ...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cholinesterase


(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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n/an/a 34n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated followed by substrate addition by Ellman's method

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Acetylcholinesterase


(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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n/an/a 79n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's ...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Liver carboxylesterase


(Sus scrofa)		BDBM50500766
PNG
(CHEMBL3754409)
Show SMILES I.CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1 |t:18|
Show InChI InChI=1S/C22H27IN2S.HI/c1-22(2,3)19-11-9-18(10-12-19)16-25(15-17-7-5-4-6-8-17)21-24-14-20(13-23)26-21;/h4-12,20H,13-16H2,1-3H3;1H
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n/an/a 220n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500752
PNG
(CHEMBL3754327)
Show SMILES Br.CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1 |t:18|
Show InChI InChI=1S/C22H27BrN2S.BrH/c1-22(2,3)19-11-9-18(10-12-19)16-25(15-17-7-5-4-6-8-17)21-24-14-20(13-23)26-21;/h4-12,20H,13-16H2,1-3H3;1H
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n/an/a 320n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase 1


(Homo sapiens (Human))		BDBM22722
PNG
(1,2-diphenylethane-1,2-dione | Benzil | CHEMBL1898...)
Show SMILES O=C(C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H
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n/an/a 370n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 using o-nitrophenylacetate as substrate by spectrophotometry analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500766
PNG
(CHEMBL3754409)
Show SMILES I.CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1 |t:18|
Show InChI InChI=1S/C22H27IN2S.HI/c1-22(2,3)19-11-9-18(10-12-19)16-25(15-17-7-5-4-6-8-17)21-24-14-20(13-23)26-21;/h4-12,20H,13-16H2,1-3H3;1H
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n/an/a 770n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500755
PNG
(CHEMBL3752466)
Show SMILES I.CC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1 |t:17|
Show InChI InChI=1S/C21H25IN2S.HI/c1-16(2)19-10-8-18(9-11-19)15-24(14-17-6-4-3-5-7-17)21-23-13-20(12-22)25-21;/h3-11,16,20H,12-15H2,1-2H3;1H
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n/an/a 2.13E+3n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500752
PNG
(CHEMBL3754327)
Show SMILES Br.CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1 |t:18|
Show InChI InChI=1S/C22H27BrN2S.BrH/c1-22(2,3)19-11-9-18(10-12-19)16-25(15-17-7-5-4-6-8-17)21-24-14-20(13-23)26-21;/h4-12,20H,13-16H2,1-3H3;1H
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n/an/a 2.34E+3n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500760
PNG
(CHEMBL3754622)
Show SMILES I.Clc1ccc(CN(Cc2cccnc2)C2=NCC(CI)S2)cc1 |t:15|
Show InChI InChI=1S/C17H17ClIN3S.HI/c18-15-5-3-13(4-6-15)11-22(12-14-2-1-7-20-9-14)17-21-10-16(8-19)23-17;/h1-7,9,16H,8,10-12H2;1H
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n/an/a 2.47E+3n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500757
PNG
(CHEMBL3752682)
Show SMILES Br.CC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1 |t:17|
Show InChI InChI=1S/C21H25BrN2S.BrH/c1-16(2)19-10-8-18(9-11-19)15-24(14-17-6-4-3-5-7-17)21-23-13-20(12-22)25-21;/h3-11,16,20H,12-15H2,1-2H3;1H
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n/an/a 2.55E+3n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500756
PNG
(CHEMBL3752908)
Show SMILES I.ICC1CN=C(Nc2ccccn2)S1 |t:4|
Show InChI InChI=1S/C9H10IN3S.HI/c10-5-7-6-12-9(14-7)13-8-3-1-2-4-11-8;/h1-4,7H,5-6H2,(H,11,12,13);1H
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n/an/a 2.74E+3n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500755
PNG
(CHEMBL3752466)
Show SMILES I.CC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1 |t:17|
Show InChI InChI=1S/C21H25IN2S.HI/c1-16(2)19-10-8-18(9-11-19)15-24(14-17-6-4-3-5-7-17)21-23-13-20(12-22)25-21;/h3-11,16,20H,12-15H2,1-2H3;1H
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n/an/a 4.14E+3n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500748
PNG
(CHEMBL3753156)
Show SMILES I.COc1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1 |t:16|
Show InChI InChI=1S/C19H21IN2OS.HI/c1-23-17-9-7-16(8-10-17)14-22(13-15-5-3-2-4-6-15)19-21-12-18(11-20)24-19;/h2-10,18H,11-14H2,1H3;1H
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n/an/a 4.66E+3n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500758
PNG
(CHEMBL3753216)
Show SMILES Br.COc1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1 |t:16|
Show InChI InChI=1S/C19H21BrN2OS.BrH/c1-23-17-9-7-16(8-10-17)14-22(13-15-5-3-2-4-6-15)19-21-12-18(11-20)24-19;/h2-10,18H,11-14H2,1H3;1H
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n/an/a 4.90E+3n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		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 7.60E+3n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated followed by substrate addition by Ellman's method

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500757
PNG
(CHEMBL3752682)
Show SMILES Br.CC(C)c1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1 |t:17|
Show InChI InChI=1S/C21H25BrN2S.BrH/c1-16(2)19-10-8-18(9-11-19)15-24(14-17-6-4-3-5-7-17)21-23-13-20(12-22)25-21;/h3-11,16,20H,12-15H2,1-2H3;1H
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n/an/a 1.10E+4n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500770
PNG
(CHEMBL3752043)
Show SMILES Br.CC(N(Cc1ccccc1)C1=NCC(CBr)S1)c1ccccc1 |t:11|
Show InChI InChI=1S/C19H21BrN2S.BrH/c1-15(17-10-6-3-7-11-17)22(14-16-8-4-2-5-9-16)19-21-13-18(12-20)23-19;/h2-11,15,18H,12-14H2,1H3;1H
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n/an/a 1.40E+4n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500749
PNG
(CHEMBL3754187)
Show SMILES I.ICC1CN=C(NCc2ccccc2)S1 |t:4|
Show InChI InChI=1S/C11H13IN2S.HI/c12-6-10-8-14-11(15-10)13-7-9-4-2-1-3-5-9;/h1-5,10H,6-8H2,(H,13,14);1H
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n/an/a 1.70E+4n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500751
PNG
(CHEMBL3754088)
Show SMILES I.Fc1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1 |t:15|
Show InChI InChI=1S/C18H18FIN2S.HI/c19-16-8-6-15(7-9-16)13-22(12-14-4-2-1-3-5-14)18-21-11-17(10-20)23-18;/h1-9,17H,10-13H2;1H
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n/an/a 1.70E+4n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500760
PNG
(CHEMBL3754622)
Show SMILES I.Clc1ccc(CN(Cc2cccnc2)C2=NCC(CI)S2)cc1 |t:15|
Show InChI InChI=1S/C17H17ClIN3S.HI/c18-15-5-3-13(4-6-15)11-22(12-14-2-1-7-20-9-14)17-21-10-16(8-19)23-17;/h1-7,9,16H,8,10-12H2;1H
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n/an/a 1.80E+4n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500759
PNG
(CHEMBL3754616)
Show SMILES I.CC(N(Cc1ccccc1)C1=NCC(CI)S1)c1ccccc1 |t:11|
Show InChI InChI=1S/C19H21IN2S.HI/c1-15(17-10-6-3-7-11-17)22(14-16-8-4-2-5-9-16)19-21-13-18(12-20)23-19;/h2-11,15,18H,12-14H2,1H3;1H
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n/an/a 1.90E+4n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500762
PNG
(CHEMBL3752710)
Show SMILES I.COc1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1OC |t:16|
Show InChI InChI=1S/C20H23IN2O2S.HI/c1-24-18-9-8-16(10-19(18)25-2)14-23(13-15-6-4-3-5-7-15)20-22-12-17(11-21)26-20;/h3-10,17H,11-14H2,1-2H3;1H
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n/an/a 2.00E+4n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500767
PNG
(CHEMBL3752953)
Show SMILES I.Clc1ccccc1CN(Cc1cccnc1)C1=NCC(CI)S1 |t:18|
Show InChI InChI=1S/C17H17ClIN3S.HI/c18-16-6-2-1-5-14(16)12-22(11-13-4-3-7-20-9-13)17-21-10-15(8-19)23-17;/h1-7,9,15H,8,10-12H2;1H
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n/an/a 2.10E+4n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500772
PNG
(CHEMBL3751974)
Show SMILES I.ICC1CN=C(S1)N(Cc1ccccc1)Cc1ccccc1 |c:4|
Show InChI InChI=1S/C18H19IN2S.HI/c19-11-17-12-20-18(22-17)21(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16;/h1-10,17H,11-14H2;1H
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n/an/a 2.50E+4n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500750
PNG
(CHEMBL3752399)
Show SMILES Br.Clc1ccccc1CN(Cc1cccnc1)C1=NCC(CBr)S1 |t:18|
Show InChI InChI=1S/C17H17BrClN3S.BrH/c18-8-15-10-21-17(23-15)22(11-13-4-3-7-20-9-13)12-14-5-1-2-6-16(14)19;/h1-7,9,15H,8,10-12H2;1H
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n/an/a 2.50E+4n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500748
PNG
(CHEMBL3753156)
Show SMILES I.COc1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1 |t:16|
Show InChI InChI=1S/C19H21IN2OS.HI/c1-23-17-9-7-16(8-10-17)14-22(13-15-5-3-2-4-6-15)19-21-12-18(11-20)24-19;/h2-10,18H,11-14H2,1H3;1H
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n/an/a 2.50E+4n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500753
PNG
(CHEMBL3752331)
Show SMILES Br.BrCC1CN=C(S1)N(Cc1ccccc1)Cc1ccccc1 |c:4|
Show InChI InChI=1S/C18H19BrN2S.BrH/c19-11-17-12-20-18(22-17)21(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16;/h1-10,17H,11-14H2;1H
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n/an/a 2.60E+4n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500754
PNG
(CHEMBL3753110)
Show SMILES Br.BrCC1CN=C(NCc2ccccc2)S1 |t:4|
Show InChI InChI=1S/C11H13BrN2S.BrH/c12-6-10-8-14-11(15-10)13-7-9-4-2-1-3-5-9;/h1-5,10H,6-8H2,(H,13,14);1H
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n/an/a 2.90E+4n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500746
PNG
(CHEMBL3753531)
Show SMILES Br.Clc1ccc(CN(Cc2cccnc2)C2=NCC(CBr)S2)cc1 |t:15|
Show InChI InChI=1S/C17H17BrClN3S.BrH/c18-8-16-10-21-17(23-16)22(12-14-2-1-7-20-9-14)11-13-3-5-15(19)6-4-13;/h1-7,9,16H,8,10-12H2;1H
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n/an/a 3.00E+4n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500753
PNG
(CHEMBL3752331)
Show SMILES Br.BrCC1CN=C(S1)N(Cc1ccccc1)Cc1ccccc1 |c:4|
Show InChI InChI=1S/C18H19BrN2S.BrH/c19-11-17-12-20-18(22-17)21(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16;/h1-10,17H,11-14H2;1H
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n/an/a 3.20E+4n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500758
PNG
(CHEMBL3753216)
Show SMILES Br.COc1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1 |t:16|
Show InChI InChI=1S/C19H21BrN2OS.BrH/c1-23-17-9-7-16(8-10-17)14-22(13-15-5-3-2-4-6-15)19-21-12-18(11-20)24-19;/h2-10,18H,11-14H2,1H3;1H
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n/an/a 3.40E+4n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500769
PNG
(CHEMBL3754339)
Show SMILES Br.Fc1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1 |t:15|
Show InChI InChI=1S/C18H18BrFN2S.BrH/c19-10-17-11-21-18(23-17)22(12-14-4-2-1-3-5-14)13-15-6-8-16(20)9-7-15;/h1-9,17H,10-13H2;1H
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n/an/a 3.80E+4n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500769
PNG
(CHEMBL3754339)
Show SMILES Br.Fc1ccc(CN(Cc2ccccc2)C2=NCC(CBr)S2)cc1 |t:15|
Show InChI InChI=1S/C18H18BrFN2S.BrH/c19-10-17-11-21-18(23-17)22(12-14-4-2-1-3-5-14)13-15-6-8-16(20)9-7-15;/h1-9,17H,10-13H2;1H
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n/an/a 4.00E+4n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500763
PNG
(CHEMBL3753018)
Show SMILES I.ICC1CN=C(S1)N(Cc1ccco1)Cc1ccccc1 |c:4|
Show InChI InChI=1S/C16H17IN2OS.HI/c17-9-15-10-18-16(21-15)19(12-14-7-4-8-20-14)11-13-5-2-1-3-6-13;/h1-8,15H,9-12H2;1H
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n/an/a 4.20E+4n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500761
PNG
(CHEMBL3752873)
Show SMILES I.Clc1ccccc1CN(Cc1ccccc1)C1=NCC(CI)S1 |t:18|
Show InChI InChI=1S/C18H18ClIN2S.HI/c19-17-9-5-4-8-15(17)13-22(12-14-6-2-1-3-7-14)18-21-11-16(10-20)23-18;/h1-9,16H,10-13H2;1H
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n/an/a 4.40E+4n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500772
PNG
(CHEMBL3751974)
Show SMILES I.ICC1CN=C(S1)N(Cc1ccccc1)Cc1ccccc1 |c:4|
Show InChI InChI=1S/C18H19IN2S.HI/c19-11-17-12-20-18(22-17)21(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16;/h1-10,17H,11-14H2;1H
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n/an/a 4.60E+4n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500765
PNG
(CHEMBL3754585)
Show SMILES Br.BrCC1CN=C(Nc2ccccn2)S1 |t:4|
Show InChI InChI=1S/C9H10BrN3S.BrH/c10-5-7-6-12-9(14-7)13-8-3-1-2-4-11-8;/h1-4,7H,5-6H2,(H,11,12,13);1H
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n/an/a 6.30E+4n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50500756
PNG
(CHEMBL3752908)
Show SMILES I.ICC1CN=C(Nc2ccccn2)S1 |t:4|
Show InChI InChI=1S/C9H10IN3S.HI/c10-5-7-6-12-9(14-7)13-8-3-1-2-4-11-8;/h1-4,7H,5-6H2,(H,11,12,13);1H
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n/an/a 7.10E+4n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's ...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500751
PNG
(CHEMBL3754088)
Show SMILES I.Fc1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1 |t:15|
Show InChI InChI=1S/C18H18FIN2S.HI/c19-16-8-6-15(7-9-16)13-22(12-14-4-2-1-3-5-14)18-21-11-17(10-20)23-18;/h1-9,17H,10-13H2;1H
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n/an/a 8.00E+4n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500765
PNG
(CHEMBL3754585)
Show SMILES Br.BrCC1CN=C(Nc2ccccn2)S1 |t:4|
Show InChI InChI=1S/C9H10BrN3S.BrH/c10-5-7-6-12-9(14-7)13-8-3-1-2-4-11-8;/h1-4,7H,5-6H2,(H,11,12,13);1H
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n/an/a 9.30E+4n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500747
PNG
(CHEMBL3753661)
Show SMILES I.ICC1CN=C(Nc2ccc3OCCOc3c2)S1 |t:4|
Show InChI InChI=1S/C12H13IN2O2S.HI/c13-6-9-7-14-12(18-9)15-8-1-2-10-11(5-8)17-4-3-16-10;/h1-2,5,9H,3-4,6-7H2,(H,14,15);1H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500764
PNG
(CHEMBL3754511)
Show SMILES I.ICC1CN=C(Nc2ccccc2)S1 |t:4|
Show InChI InChI=1S/C10H11IN2S.HI/c11-6-9-7-12-10(14-9)13-8-4-2-1-3-5-8;/h1-5,9H,6-7H2,(H,12,13);1H
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Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500767
PNG
(CHEMBL3752953)
Show SMILES I.Clc1ccccc1CN(Cc1cccnc1)C1=NCC(CI)S1 |t:18|
Show InChI InChI=1S/C17H17ClIN3S.HI/c18-16-6-2-1-5-14(16)12-22(11-13-4-3-7-20-9-13)17-21-10-15(8-19)23-17;/h1-7,9,15H,8,10-12H2;1H
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Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500762
PNG
(CHEMBL3752710)
Show SMILES I.COc1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1OC |t:16|
Show InChI InChI=1S/C20H23IN2O2S.HI/c1-24-18-9-8-16(10-19(18)25-2)14-23(13-15-6-4-3-5-7-15)20-22-12-17(11-21)26-20;/h3-10,17H,11-14H2,1-2H3;1H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500747
PNG
(CHEMBL3753661)
Show SMILES I.ICC1CN=C(Nc2ccc3OCCOc3c2)S1 |t:4|
Show InChI InChI=1S/C12H13IN2O2S.HI/c13-6-9-7-14-12(18-9)15-8-1-2-10-11(5-8)17-4-3-16-10;/h1-2,5,9H,3-4,6-7H2,(H,14,15);1H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500770
PNG
(CHEMBL3752043)
Show SMILES Br.CC(N(Cc1ccccc1)C1=NCC(CBr)S1)c1ccccc1 |t:11|
Show InChI InChI=1S/C19H21BrN2S.BrH/c1-15(17-10-6-3-7-11-17)22(14-16-8-4-2-5-9-16)19-21-13-18(12-20)23-19;/h2-11,15,18H,12-14H2,1H3;1H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500768
PNG
(CHEMBL3751906)
Show SMILES I.ICC1CN=C(Nc2ccc3c(c2)oc2ccccc32)S1 |t:4|
Show InChI InChI=1S/C16H13IN2OS.HI/c17-8-11-9-18-16(21-11)19-10-5-6-13-12-3-1-2-4-14(12)20-15(13)7-10;/h1-7,11H,8-9H2,(H,18,19);1H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500768
PNG
(CHEMBL3751906)
Show SMILES I.ICC1CN=C(Nc2ccc3c(c2)oc2ccccc32)S1 |t:4|
Show InChI InChI=1S/C16H13IN2OS.HI/c17-8-11-9-18-16(21-11)19-10-5-6-13-12-3-1-2-4-14(12)20-15(13)7-10;/h1-7,11H,8-9H2,(H,18,19);1H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM22722
PNG
(1,2-diphenylethane-1,2-dione | Benzil | CHEMBL1898...)
Show SMILES O=C(C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated followed by substrate addition by Ellman's method

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase 1


(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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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 using o-nitrophenylacetate as substrate by spectrophotometry analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Liver carboxylesterase


(Sus scrofa)		BDBM50500746
PNG
(CHEMBL3753531)
Show SMILES Br.Clc1ccc(CN(Cc2cccnc2)C2=NCC(CBr)S2)cc1 |t:15|
Show InChI InChI=1S/C17H17BrClN3S.BrH/c18-8-16-10-21-17(23-16)22(12-14-2-1-7-20-9-14)11-13-3-5-15(19)6-4-13;/h1-7,9,16H,8,10-12H2;1H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500771
PNG
(CHEMBL3753197)
Show SMILES Br.BrCC1CN=C(Nc2ccccc2)S1 |t:4|
Show InChI InChI=1S/C10H11BrN2S.BrH/c11-6-9-7-12-10(14-9)13-8-4-2-1-3-5-8;/h1-5,9H,6-7H2,(H,12,13);1H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500749
PNG
(CHEMBL3754187)
Show SMILES I.ICC1CN=C(NCc2ccccc2)S1 |t:4|
Show InChI InChI=1S/C11H13IN2S.HI/c12-6-10-8-14-11(15-10)13-7-9-4-2-1-3-5-9;/h1-5,10H,6-8H2,(H,13,14);1H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500750
PNG
(CHEMBL3752399)
Show SMILES Br.Clc1ccccc1CN(Cc1cccnc1)C1=NCC(CBr)S1 |t:18|
Show InChI InChI=1S/C17H17BrClN3S.BrH/c18-8-15-10-21-17(23-15)22(11-13-4-3-7-20-9-13)12-14-5-1-2-6-16(14)19;/h1-7,9,15H,8,10-12H2;1H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500759
PNG
(CHEMBL3754616)
Show SMILES I.CC(N(Cc1ccccc1)C1=NCC(CI)S1)c1ccccc1 |t:11|
Show InChI InChI=1S/C19H21IN2S.HI/c1-15(17-10-6-3-7-11-17)22(14-16-8-4-2-5-9-16)19-21-13-18(12-20)23-19;/h2-11,15,18H,12-14H2,1H3;1H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50500760
PNG
(CHEMBL3754622)
Show SMILES I.Clc1ccc(CN(Cc2cccnc2)C2=NCC(CI)S2)cc1 |t:15|
Show InChI InChI=1S/C17H17ClIN3S.HI/c18-15-5-3-13(4-6-15)11-22(12-14-2-1-7-20-9-14)17-21-10-16(8-19)23-17;/h1-7,9,16H,8,10-12H2;1H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's ...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50500762
PNG
(CHEMBL3752710)
Show SMILES I.COc1ccc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc1OC |t:16|
Show InChI InChI=1S/C20H23IN2O2S.HI/c1-24-18-9-8-16(10-19(18)25-2)14-23(13-15-6-4-3-5-7-15)20-22-12-17(11-21)26-20;/h3-10,17H,11-14H2,1-2H3;1H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's ...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase 1


(Homo sapiens (Human))		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>1.00E+5n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 1 using o-nitrophenylacetate as substrate by spectrophotometry analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM22722
PNG
(1,2-diphenylethane-1,2-dione | Benzil | CHEMBL1898...)
Show SMILES O=C(C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's ...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50500773
PNG
(CHEMBL3752567)
Show SMILES I.CC(C)(C)c1cc(CN(Cc2ccccc2)C2=NCC(CI)S2)cc(c1O)C(C)(C)C |t:17|
Show InChI InChI=1S/C26H35IN2OS.HI/c1-25(2,3)21-12-19(13-22(23(21)30)26(4,5)6)17-29(16-18-10-8-7-9-11-18)24-28-15-20(14-27)31-24;/h7-13,20,30H,14-17H2,1-6H3;1H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500754
PNG
(CHEMBL3753110)
Show SMILES Br.BrCC1CN=C(NCc2ccccc2)S1 |t:4|
Show InChI InChI=1S/C11H13BrN2S.BrH/c12-6-10-8-14-11(15-10)13-7-9-4-2-1-3-5-9;/h1-5,10H,6-8H2,(H,13,14);1H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500774
PNG
(CHEMBL3754756)
Show SMILES Br.NC1=NCC(CBr)S1 |t:1|
Show InChI InChI=1S/C4H7BrN2S.BrH/c5-1-3-2-7-4(6)8-3;/h3H,1-2H2,(H2,6,7);1H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50500765
PNG
(CHEMBL3754585)
Show SMILES Br.BrCC1CN=C(Nc2ccccn2)S1 |t:4|
Show InChI InChI=1S/C9H10BrN3S.BrH/c10-5-7-6-12-9(14-7)13-8-3-1-2-4-11-8;/h1-4,7H,5-6H2,(H,11,12,13);1H
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n/an/a 1.10E+5n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's ...

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500761
PNG
(CHEMBL3752873)
Show SMILES I.Clc1ccccc1CN(Cc1ccccc1)C1=NCC(CI)S1 |t:18|
Show InChI InChI=1S/C18H18ClIN2S.HI/c19-17-9-5-4-8-15(17)13-22(12-14-6-2-1-3-7-14)18-21-11-16(10-20)23-18;/h1-9,16H,10-13H2;1H
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n/an/a 1.17E+5n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500763
PNG
(CHEMBL3753018)
Show SMILES I.ICC1CN=C(S1)N(Cc1ccco1)Cc1ccccc1 |c:4|
Show InChI InChI=1S/C16H17IN2OS.HI/c17-9-15-10-18-16(21-15)19(12-14-7-4-8-20-14)11-13-5-2-1-3-6-13;/h1-8,15H,9-12H2;1H
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n/an/a 1.31E+5n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
Liver carboxylesterase


(Sus scrofa)		BDBM50500756
PNG
(CHEMBL3752908)
Show SMILES I.ICC1CN=C(Nc2ccccn2)S1 |t:4|
Show InChI InChI=1S/C9H10IN3S.HI/c10-5-7-6-12-9(14-7)13-8-3-1-2-4-11-8;/h1-4,7H,5-6H2,(H,11,12,13);1H
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n/an/a 6.10E+5n/an/an/an/an/an/a



Institute of Physiologically Active Compounds Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis

Bioorg Med Chem 24: 1050-62 (2016)


Article DOI: 10.1016/j.bmc.2016.01.031
BindingDB Entry DOI: 10.7270/Q2B85C4Q
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%