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PubMed code 27392529

Compile data set for download or QSAR
Found 32 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


(Homo sapiens (Human))		BDBM50193512
PNG
(CHEMBL3931628)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCCNc2c3CCCCc3nc3ccccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C38H46ClN5O3S/c1-44-34-19-10-7-16-30(34)38(31-22-21-27(39)26-35(31)48(44,46)47)42-24-11-3-2-4-20-36(45)40-23-12-13-25-41-37-28-14-5-8-17-32(28)43-33-18-9-6-15-29(33)37/h5,7-8,10,14,16-17,19,21-22,26,38,42H,2-4,6,9,11-13,15,18,20,23-25H2,1H3,(H,40,45)(H,41,43)
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n/an/a 3.60n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of human plasma BuChE using S-butyrylthiocholine iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50193539
PNG
(CHEMBL3906729)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCCCCNc2c3CCCCc3nc3ccccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C40H50ClN5O3S/c1-46-36-21-12-9-18-32(36)40(33-24-23-29(41)28-37(33)50(46,48)49)44-27-14-3-2-6-22-38(47)42-25-13-4-5-15-26-43-39-30-16-7-10-19-34(30)45-35-20-11-8-17-31(35)39/h7,9-10,12,16,18-19,21,23-24,28,40,44H,2-6,8,11,13-15,17,20,22,25-27H2,1H3,(H,42,47)(H,43,45)
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n/an/a 3.80n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of human plasma BuChE using S-butyrylthiocholine iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50193537
PNG
(CHEMBL3924713)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCCCCCCNc2c3CCCCc3nc3ccccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C42H54ClN5O3S/c1-48-38-23-14-11-20-34(38)42(35-26-25-31(43)30-39(35)52(48,50)51)46-29-17-7-4-8-24-40(49)44-27-15-5-2-3-6-16-28-45-41-32-18-9-12-21-36(32)47-37-22-13-10-19-33(37)41/h9,11-12,14,18,20-21,23,25-26,30,42,46H,2-8,10,13,15-17,19,22,24,27-29H2,1H3,(H,44,49)(H,45,47)
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n/an/a 4.10n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of human plasma BuChE using S-butyrylthiocholine iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM8963
PNG
(CHEMBL32823 | Homodimeric Tacrine Analog 3b | N-[7...)
Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)
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n/an/a 5.30n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain AChE using acetylthiochloline iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50193532
PNG
(CHEMBL3897721)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCCCCCNc2c3CCCCc3nc3ccccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C41H52ClN5O3S/c1-47-37-22-13-10-19-33(37)41(34-25-24-30(42)29-38(34)51(47,49)50)45-28-16-6-3-7-23-39(48)43-26-14-4-2-5-15-27-44-40-31-17-8-11-20-35(31)46-36-21-12-9-18-32(36)40/h8,10-11,13,17,19-20,22,24-25,29,41,45H,2-7,9,12,14-16,18,21,23,26-28H2,1H3,(H,43,48)(H,44,46)
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n/an/a 6.40n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of human plasma BuChE using S-butyrylthiocholine iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50193530
PNG
(CHEMBL3907702)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCNc2c3CCCCc3nc3cc(Cl)ccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C37H43Cl2N5O3S/c1-44-33-14-8-6-12-29(33)37(30-19-17-26(39)24-34(30)48(44,46)47)41-20-9-3-2-4-15-35(45)40-21-10-22-42-36-27-11-5-7-13-31(27)43-32-23-25(38)16-18-28(32)36/h6,8,12,14,16-19,23-24,37,41H,2-5,7,9-11,13,15,20-22H2,1H3,(H,40,45)(H,42,43)
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n/an/a 6.80n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain AChE using acetylthiochloline iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50193533
PNG
(CHEMBL3925612)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCCCNc2c3CCCCc3nc3ccccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C39H48ClN5O3S/c1-45-35-20-11-8-17-31(35)39(32-23-22-28(40)27-36(32)49(45,47)48)43-25-12-3-2-5-21-37(46)41-24-13-4-14-26-42-38-29-15-6-9-18-33(29)44-34-19-10-7-16-30(34)38/h6,8-9,11,15,17-18,20,22-23,27,39,43H,2-5,7,10,12-14,16,19,21,24-26H2,1H3,(H,41,46)(H,42,44)
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n/an/a 7n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of human plasma BuChE using S-butyrylthiocholine iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50193529
PNG
(CHEMBL3950031)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCNc2c3CCCCc3nc3cc(Cl)ccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C36H41Cl2N5O3S/c1-43-32-13-8-6-11-28(32)36(29-18-16-25(38)23-33(29)47(43,45)46)40-19-9-3-2-4-14-34(44)39-20-21-41-35-26-10-5-7-12-30(26)42-31-22-24(37)15-17-27(31)35/h6,8,11,13,15-18,22-23,36,40H,2-5,7,9-10,12,14,19-21H2,1H3,(H,39,44)(H,41,42)
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n/an/a 8n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain AChE using acetylthiochloline iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50193541
PNG
(CHEMBL3970840)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCNc2c3CCCCc3nc3ccccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C37H44ClN5O3S/c1-43-33-18-10-7-15-29(33)37(30-21-20-26(38)25-34(30)47(43,45)46)40-22-11-3-2-4-19-35(44)39-23-12-24-41-36-27-13-5-8-16-31(27)42-32-17-9-6-14-28(32)36/h5,7-8,10,13,15-16,18,20-21,25,37,40H,2-4,6,9,11-12,14,17,19,22-24H2,1H3,(H,39,44)(H,41,42)
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n/an/a 12n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of human plasma BuChE using S-butyrylthiocholine iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
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 23n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of human plasma BuChE using S-butyrylthiocholine iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cholinesterase


(Homo sapiens (Human))		BDBM50193528
PNG
(CHEMBL3979082)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCNc2c3CCCCc3nc3ccccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C36H42ClN5O3S/c1-42-32-17-10-7-14-28(32)36(29-20-19-25(37)24-33(29)46(42,44)45)39-21-11-3-2-4-18-34(43)38-22-23-40-35-26-12-5-8-15-30(26)41-31-16-9-6-13-27(31)35/h5,7-8,10,12,14-15,17,19-20,24,36,39H,2-4,6,9,11,13,16,18,21-23H2,1H3,(H,38,43)(H,40,41)
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n/an/a 23n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of human plasma BuChE using S-butyrylthiocholine iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50193514
PNG
(CHEMBL3897530)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCCCNc2c3CCCCc3nc3cc(Cl)ccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C39H47Cl2N5O3S/c1-46-35-16-9-7-14-31(35)39(32-21-19-28(41)26-36(32)50(46,48)49)44-23-10-3-2-5-17-37(47)42-22-11-4-12-24-43-38-29-13-6-8-15-33(29)45-34-25-27(40)18-20-30(34)38/h7,9,14,16,18-21,25-26,39,44H,2-6,8,10-13,15,17,22-24H2,1H3,(H,42,47)(H,43,45)
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n/an/a 28n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain AChE using acetylthiochloline iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50193514
PNG
(CHEMBL3897530)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCCCNc2c3CCCCc3nc3cc(Cl)ccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C39H47Cl2N5O3S/c1-46-35-16-9-7-14-31(35)39(32-21-19-28(41)26-36(32)50(46,48)49)44-23-10-3-2-5-17-37(47)42-22-11-4-12-24-43-38-29-13-6-8-15-33(29)45-34-25-27(40)18-20-30(34)38/h7,9,14,16,18-21,25-26,39,44H,2-6,8,10-13,15,17,22-24H2,1H3,(H,42,47)(H,43,45)
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n/an/a 30n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of human plasma BuChE using S-butyrylthiocholine iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50193534
PNG
(CHEMBL3934708)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCCCCNc2c3CCCCc3nc3cc(Cl)ccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C40H49Cl2N5O3S/c1-47-36-17-10-8-15-32(36)40(33-22-20-29(42)27-37(33)51(47,49)50)45-25-12-3-2-6-18-38(48)43-23-11-4-5-13-24-44-39-30-14-7-9-16-34(30)46-35-26-28(41)19-21-31(35)39/h8,10,15,17,19-22,26-27,40,45H,2-7,9,11-14,16,18,23-25H2,1H3,(H,43,48)(H,44,46)
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n/an/a 32n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of human plasma BuChE using S-butyrylthiocholine iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50193531
PNG
(CHEMBL3932283)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCCNc2c3CCCCc3nc3cc(Cl)ccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C38H45Cl2N5O3S/c1-45-34-15-8-6-13-30(34)38(31-20-18-27(40)25-35(31)49(45,47)48)43-22-9-3-2-4-16-36(46)41-21-10-11-23-42-37-28-12-5-7-14-32(28)44-33-24-26(39)17-19-29(33)37/h6,8,13,15,17-20,24-25,38,43H,2-5,7,9-12,14,16,21-23H2,1H3,(H,41,46)(H,42,44)
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n/an/a 37n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain AChE using acetylthiochloline iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM8963
PNG
(CHEMBL32823 | Homodimeric Tacrine Analog 3b | N-[7...)
Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)
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n/an/a 38n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of human plasma BuChE using S-butyrylthiocholine iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50193534
PNG
(CHEMBL3934708)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCCCCNc2c3CCCCc3nc3cc(Cl)ccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C40H49Cl2N5O3S/c1-47-36-17-10-8-15-32(36)40(33-22-20-29(42)27-37(33)51(47,49)50)45-25-12-3-2-6-18-38(48)43-23-11-4-5-13-24-44-39-30-14-7-9-16-34(30)46-35-26-28(41)19-21-31(35)39/h8,10,15,17,19-22,26-27,40,45H,2-7,9,11-14,16,18,23-25H2,1H3,(H,43,48)(H,44,46)
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n/an/a 39n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain AChE using acetylthiochloline iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50193529
PNG
(CHEMBL3950031)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCNc2c3CCCCc3nc3cc(Cl)ccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C36H41Cl2N5O3S/c1-43-32-13-8-6-11-28(32)36(29-18-16-25(38)23-33(29)47(43,45)46)40-19-9-3-2-4-14-34(44)39-20-21-41-35-26-10-5-7-12-30(26)42-31-22-24(37)15-17-27(31)35/h6,8,11,13,15-18,22-23,36,40H,2-5,7,9-10,12,14,19-21H2,1H3,(H,39,44)(H,41,42)
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n/an/a 47n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of human plasma BuChE using S-butyrylthiocholine iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50193531
PNG
(CHEMBL3932283)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCCNc2c3CCCCc3nc3cc(Cl)ccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C38H45Cl2N5O3S/c1-45-34-15-8-6-13-30(34)38(31-20-18-27(40)25-35(31)49(45,47)48)43-22-9-3-2-4-16-36(46)41-21-10-11-23-42-37-28-12-5-7-14-32(28)44-33-24-26(39)17-19-29(33)37/h6,8,13,15,17-20,24-25,38,43H,2-5,7,9-12,14,16,21-23H2,1H3,(H,41,46)(H,42,44)
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n/an/a 48n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of human plasma BuChE using S-butyrylthiocholine iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50193530
PNG
(CHEMBL3907702)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCNc2c3CCCCc3nc3cc(Cl)ccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C37H43Cl2N5O3S/c1-44-33-14-8-6-12-29(33)37(30-19-17-26(39)24-34(30)48(44,46)47)41-20-9-3-2-4-15-35(45)40-21-10-22-42-36-27-11-5-7-13-31(27)43-32-23-25(38)16-18-28(32)36/h6,8,12,14,16-19,23-24,37,41H,2-5,7,9-11,13,15,20-22H2,1H3,(H,40,45)(H,42,43)
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n/an/a 52n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of human plasma BuChE using S-butyrylthiocholine iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50193541
PNG
(CHEMBL3970840)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCNc2c3CCCCc3nc3ccccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C37H44ClN5O3S/c1-43-33-18-10-7-15-29(33)37(30-21-20-26(38)25-34(30)47(43,45)46)40-22-11-3-2-4-19-35(44)39-23-12-24-41-36-27-13-5-8-16-31(27)42-32-17-9-6-14-28(32)36/h5,7-8,10,13,15-16,18,20-21,25,37,40H,2-4,6,9,11-12,14,17,19,22-24H2,1H3,(H,39,44)(H,41,42)
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n/an/a 52n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain AChE using acetylthiochloline iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50193535
PNG
(CHEMBL3925814)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCCCCCNc2c3CCCCc3nc3cc(Cl)ccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C41H51Cl2N5O3S/c1-48-37-18-11-9-16-33(37)41(34-23-21-30(43)28-38(34)52(48,50)51)46-26-14-6-3-7-19-39(49)44-24-12-4-2-5-13-25-45-40-31-15-8-10-17-35(31)47-36-27-29(42)20-22-32(36)40/h9,11,16,18,20-23,27-28,41,46H,2-8,10,12-15,17,19,24-26H2,1H3,(H,44,49)(H,45,47)
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n/an/a 54n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of human plasma BuChE using S-butyrylthiocholine iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50193532
PNG
(CHEMBL3897721)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCCCCCNc2c3CCCCc3nc3ccccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C41H52ClN5O3S/c1-47-37-22-13-10-19-33(37)41(34-25-24-30(42)29-38(34)51(47,49)50)45-28-16-6-3-7-23-39(48)43-26-14-4-2-5-15-27-44-40-31-17-8-11-20-35(31)46-36-21-12-9-18-32(36)40/h8,10-11,13,17,19-20,22,24-25,29,41,45H,2-7,9,12,14-16,18,21,23,26-28H2,1H3,(H,43,48)(H,44,46)
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n/an/a 65n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain AChE using acetylthiochloline iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50193528
PNG
(CHEMBL3979082)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCNc2c3CCCCc3nc3ccccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C36H42ClN5O3S/c1-42-32-17-10-7-14-28(32)36(29-20-19-25(37)24-33(29)46(42,44)45)39-21-11-3-2-4-18-34(43)38-22-23-40-35-26-12-5-8-15-30(26)41-31-16-9-6-13-27(31)35/h5,7-8,10,12,14-15,17,19-20,24,36,39H,2-4,6,9,11,13,16,18,21-23H2,1H3,(H,38,43)(H,40,41)
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n/an/a 82n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain AChE using acetylthiochloline iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50193537
PNG
(CHEMBL3924713)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCCCCCCNc2c3CCCCc3nc3ccccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C42H54ClN5O3S/c1-48-38-23-14-11-20-34(38)42(35-26-25-31(43)30-39(35)52(48,50)51)46-29-17-7-4-8-24-40(49)44-27-15-5-2-3-6-16-28-45-41-32-18-9-12-21-36(32)47-37-22-13-10-19-33(37)41/h9,11-12,14,18,20-21,23,25-26,30,42,46H,2-8,10,13,15-17,19,22,24,27-29H2,1H3,(H,44,49)(H,45,47)
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n/an/a 87n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain AChE using acetylthiochloline iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50193533
PNG
(CHEMBL3925612)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCCCNc2c3CCCCc3nc3ccccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C39H48ClN5O3S/c1-45-35-20-11-8-17-31(35)39(32-23-22-28(40)27-36(32)49(45,47)48)43-25-12-3-2-5-21-37(46)41-24-13-4-14-26-42-38-29-15-6-9-18-33(29)44-34-19-10-7-16-30(34)38/h6,8-9,11,15,17-18,20,22-23,27,39,43H,2-5,7,10,12-14,16,19,21,24-26H2,1H3,(H,41,46)(H,42,44)
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n/an/a 108n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain AChE using acetylthiochloline iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		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 114n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain AChE using acetylthiochloline iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50193539
PNG
(CHEMBL3906729)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCCCCNc2c3CCCCc3nc3ccccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C40H50ClN5O3S/c1-46-36-21-12-9-18-32(36)40(33-24-23-29(41)28-37(33)50(46,48)49)44-27-14-3-2-6-22-38(47)42-25-13-4-5-15-26-43-39-30-16-7-10-19-34(30)45-35-20-11-8-17-31(35)39/h7,9-10,12,16,18-19,21,23-24,28,40,44H,2-6,8,11,13-15,17,20,22,25-27H2,1H3,(H,42,47)(H,43,45)
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n/an/a 116n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain AChE using acetylthiochloline iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50193535
PNG
(CHEMBL3925814)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCCCCCNc2c3CCCCc3nc3cc(Cl)ccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C41H51Cl2N5O3S/c1-48-37-18-11-9-16-33(37)41(34-23-21-30(43)28-38(34)52(48,50)51)46-26-14-6-3-7-19-39(49)44-24-12-4-2-5-13-25-45-40-31-15-8-10-17-35(31)47-36-27-29(42)20-22-32(36)40/h9,11,16,18,20-23,27-28,41,46H,2-8,10,12-15,17,19,24-26H2,1H3,(H,44,49)(H,45,47)
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n/an/a 132n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain AChE using acetylthiochloline iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50193512
PNG
(CHEMBL3931628)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCCNc2c3CCCCc3nc3ccccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C38H46ClN5O3S/c1-44-34-19-10-7-16-30(34)38(31-22-21-27(39)26-35(31)48(44,46)47)42-24-11-3-2-4-20-36(45)40-23-12-13-25-41-37-28-14-5-8-17-32(28)43-33-18-9-6-15-29(33)37/h5,7-8,10,14,16-17,19,21-22,26,38,42H,2-4,6,9,11-13,15,18,20,23-25H2,1H3,(H,40,45)(H,41,43)
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n/an/a 156n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain AChE using acetylthiochloline iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50193513
PNG
(CHEMBL3964439)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCCCCCCNc2c3CCCCc3nc3cc(Cl)ccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C42H53Cl2N5O3S/c1-49-38-19-12-10-17-34(38)42(35-24-22-31(44)29-39(35)53(49,51)52)47-27-15-7-4-8-20-40(50)45-25-13-5-2-3-6-14-26-46-41-32-16-9-11-18-36(32)48-37-28-30(43)21-23-33(37)41/h10,12,17,19,21-24,28-29,42,47H,2-9,11,13-16,18,20,25-27H2,1H3,(H,45,50)(H,46,48)
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n/an/a 452n/an/an/an/an/an/a



Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat brain AChE using acetylthiochloline iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50193513
PNG
(CHEMBL3964439)
Show SMILES CN1c2ccccc2C(NCCCCCCC(=O)NCCCCCCCCNc2c3CCCCc3nc3cc(Cl)ccc23)c2ccc(Cl)cc2S1(=O)=O
Show InChI InChI=1S/C42H53Cl2N5O3S/c1-49-38-19-12-10-17-34(38)42(35-24-22-31(44)29-39(35)53(49,51)52)47-27-15-7-4-8-20-40(50)45-25-13-5-2-3-6-14-26-46-41-32-16-9-11-18-36(32)48-37-28-30(43)21-23-33(37)41/h10,12,17,19,21-24,28-29,42,47H,2-9,11,13-16,18,20,25-27H2,1H3,(H,45,50)(H,46,48)
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Universidade Federal do Rio Grande do Sul

Curated by ChEMBL


Assay Description
Inhibition of human plasma BuChE using S-butyrylthiocholine iodide as substrate after 30 mins by Ellman's method

Eur J Med Chem 121: 758-772 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.025
BindingDB Entry DOI: 10.7270/Q2X92D8D
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%