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Compile Data Set for Download or QSAR

Found 133 hits with Last Name = 'perumal' and Initial = 's'   
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
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 120n/an/an/an/an/an/a



Madurai Kamaraj University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by...

Bioorg Med Chem Lett 27: 3071-3075 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.050
BindingDB Entry DOI: 10.7270/Q2BG2RDS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50242974
PNG
(CHEMBL4072825)
Show SMILES COc1ccc(cc1)N1C(=O)C2CN(C)C3(C2C1=O)C(=O)c1ccccc1C3=O
Show InChI InChI=1S/C22H18N2O5/c1-23-11-16-17(22(23)18(25)14-5-3-4-6-15(14)19(22)26)21(28)24(20(16)27)12-7-9-13(29-2)10-8-12/h3-10,16-17H,11H2,1-2H3
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n/an/a 780n/an/an/an/an/an/a



Madurai Kamaraj University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by...

Bioorg Med Chem Lett 27: 3071-3075 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.050
BindingDB Entry DOI: 10.7270/Q2BG2RDS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50558500
PNG
(CHEMBL4752440)
Show SMILES [H][C@]12CSCN1C1(C(=O)c3ccccc3C1=O)[C@]1(CSc3ccccc3C1=O)[C@@H]2c1ccc(OC)cc1 |r|
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n/an/a 1.10E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.044
BindingDB Entry DOI: 10.7270/Q2571GQ5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50558514
PNG
(CHEMBL4747183)
Show SMILES COc1ccc(cc1)[C@@H]1CN(C)C2(C(=O)c3ccccc3C2=O)[C@]11CSc2ccccc2C1=O |r|
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n/an/a 1.16E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.044
BindingDB Entry DOI: 10.7270/Q2571GQ5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12|
Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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n/an/a 2.09E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50242995
PNG
(CHEMBL4088091)
Show SMILES CN1CC2C(C(=O)N(C)C2=O)C11C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C16H14N2O4/c1-17-7-10-11(15(22)18(2)14(10)21)16(17)12(19)8-5-3-4-6-9(8)13(16)20/h3-6,10-11H,7H2,1-2H3
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n/an/a 2.10E+3n/an/an/an/an/an/a



Madurai Kamaraj University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by...

Bioorg Med Chem Lett 27: 3071-3075 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.050
BindingDB Entry DOI: 10.7270/Q2BG2RDS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50558508
PNG
(CHEMBL4794820)
Show SMILES CN1C[C@@H](c2cccc3ccccc23)[C@@]2(CSc3ccccc3C2=O)C11C(=O)c2ccccc2C1=O |r|
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n/an/a 2.12E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.044
BindingDB Entry DOI: 10.7270/Q2571GQ5
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50433622
PNG
(CHEMBL2380672)
Show SMILES Fc1ccccc1\C=C1/CN(C\C(=C/c2ccccc2F)C1=O)C(=O)[C@H]1C[C@H]2CCCN2[C@]11C(=O)Nc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C34H28ClF2N3O3/c35-24-11-12-26-30(16-24)38-33(43)34(26)27(17-25-8-5-13-40(25)34)32(42)39-18-22(14-20-6-1-3-9-28(20)36)31(41)23(19-39)15-21-7-2-4-10-29(21)37/h1-4,6-7,9-12,14-16,25,27H,5,8,13,17-19H2,(H,38,43)/b22-14+,23-15+/t25-,27-,34+/m1/s1
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n/an/a 3.13E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30...

Bioorg Med Chem Lett 23: 2979-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.027
BindingDB Entry DOI: 10.7270/Q2057H97
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50430681
PNG
(CHEMBL2332979)
Show SMILES Clc1ccc(\C=C2/CN(C\C(=C/c3ccc(Cl)cc3)C2=O)C(=O)C[C@H]2C[C@H]3CCCN3[C@]22C(=O)Nc3ccccc23)cc1 |r|
Show InChI InChI=1S/C35H31Cl2N3O3/c36-27-11-7-22(8-12-27)16-24-20-39(21-25(33(24)42)17-23-9-13-28(37)14-10-23)32(41)19-26-18-29-4-3-15-40(29)35(26)30-5-1-2-6-31(30)38-34(35)43/h1-2,5-14,16-17,26,29H,3-4,15,18-21H2,(H,38,43)/b24-16+,25-17+/t26-,29-,35-/m1/s1
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n/an/a 3.36E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50430652
PNG
(CHEMBL2332975)
Show SMILES Fc1ccccc1\C=C1/CN(C\C(=C/c2ccccc2F)C1=O)C(=O)C[C@H]1C[C@H]2CCCN2[C@]11C(=O)Nc2ccccc12 |r|
Show InChI InChI=1S/C35H31F2N3O3/c36-29-12-4-1-8-22(29)16-24-20-39(21-25(33(24)42)17-23-9-2-5-13-30(23)37)32(41)19-26-18-27-10-7-15-40(27)35(26)28-11-3-6-14-31(28)38-34(35)43/h1-6,8-9,11-14,16-17,26-27H,7,10,15,18-21H2,(H,38,43)/b24-16+,25-17+/t26-,27-,35-/m1/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50433617
PNG
(CHEMBL2380677)
Show SMILES Fc1ccc(\C=C2/CN(C\C(=C/c3ccc(F)cc3)C2=O)C(=O)[C@H]2C[C@H]3CCCN3[C@]22C(=O)Nc3cc(Cl)ccc23)cc1 |r|
Show InChI InChI=1S/C34H28ClF2N3O3/c35-24-7-12-28-30(16-24)38-33(43)34(28)29(17-27-2-1-13-40(27)34)32(42)39-18-22(14-20-3-8-25(36)9-4-20)31(41)23(19-39)15-21-5-10-26(37)11-6-21/h3-12,14-16,27,29H,1-2,13,17-19H2,(H,38,43)/b22-14+,23-15+/t27-,29-,34+/m1/s1
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n/an/a 3.64E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30...

Bioorg Med Chem Lett 23: 2979-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.027
BindingDB Entry DOI: 10.7270/Q2057H97
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50430680
PNG
(CHEMBL2332980)
Show SMILES Fc1ccc(\C=C2/CN(C\C(=C/c3ccc(F)cc3)C2=O)C(=O)C[C@H]2C[C@H]3CCCN3[C@]22C(=O)Nc3ccccc23)cc1 |r|
Show InChI InChI=1S/C35H31F2N3O3/c36-27-11-7-22(8-12-27)16-24-20-39(21-25(33(24)42)17-23-9-13-28(37)14-10-23)32(41)19-26-18-29-4-3-15-40(29)35(26)30-5-1-2-6-31(30)38-34(35)43/h1-2,5-14,16-17,26,29H,3-4,15,18-21H2,(H,38,43)/b24-16+,25-17+/t26-,29-,35-/m1/s1
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n/an/a 3.99E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50430683
PNG
(CHEMBL2332977)
Show SMILES Clc1ccc(\C=C2/CN(C\C(=C/c3ccc(Cl)cc3Cl)C2=O)C(=O)C[C@H]2C[C@H]3CCCN3[C@]22C(=O)Nc3ccccc23)c(Cl)c1 |r|
Show InChI InChI=1S/C35H29Cl4N3O3/c36-25-9-7-20(29(38)16-25)12-22-18-41(19-23(33(22)44)13-21-8-10-26(37)17-30(21)39)32(43)15-24-14-27-4-3-11-42(27)35(24)28-5-1-2-6-31(28)40-34(35)45/h1-2,5-10,12-13,16-17,24,27H,3-4,11,14-15,18-19H2,(H,40,45)/b22-12+,23-13+/t24-,27-,35-/m1/s1
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n/an/a 4.11E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50242971
PNG
(CHEMBL4089033)
Show SMILES CN1CC2C(C(=O)N(C3CCCCC3)C2=O)C11C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C21H22N2O4/c1-22-11-15-16(20(27)23(19(15)26)12-7-3-2-4-8-12)21(22)17(24)13-9-5-6-10-14(13)18(21)25/h5-6,9-10,12,15-16H,2-4,7-8,11H2,1H3
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n/an/a 4.12E+3n/an/an/an/an/an/a



Madurai Kamaraj University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by...

Bioorg Med Chem Lett 27: 3071-3075 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.050
BindingDB Entry DOI: 10.7270/Q2BG2RDS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50430651
PNG
(CHEMBL2332976)
Show SMILES [O-][N+](=O)c1cccc(\C=C2/CN(C\C(=C/c3cccc(c3)[N+]([O-])=O)C2=O)C(=O)C[C@H]2C[C@H]3CCCN3[C@]22C(=O)Nc3ccccc23)c1 |r|
Show InChI InChI=1S/C35H31N5O7/c41-32(19-26-18-27-10-5-13-38(27)35(26)30-11-1-2-12-31(30)36-34(35)43)37-20-24(14-22-6-3-8-28(16-22)39(44)45)33(42)25(21-37)15-23-7-4-9-29(17-23)40(46)47/h1-4,6-9,11-12,14-17,26-27H,5,10,13,18-21H2,(H,36,43)/b24-14+,25-15+/t26-,27-,35-/m1/s1
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n/an/a 5.99E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50430668
PNG
(CHEMBL2332981)
Show SMILES O=C(C[C@H]1C[C@H]2CCCN2[C@]11C(=O)Nc2ccccc12)N1C\C(=C/c2cccc3ccccc23)C(=O)[C@]2(C[C@H]3CCCN3[C@@]22C(=O)Nc3ccccc23)C1 |r|
Show InChI InChI=1S/C45H43N5O4/c51-39(24-31-23-32-13-8-20-49(32)44(31)35-16-3-5-18-37(35)46-41(44)53)48-26-30(22-29-12-7-11-28-10-1-2-15-34(28)29)40(52)43(27-48)25-33-14-9-21-50(33)45(43)36-17-4-6-19-38(36)47-42(45)54/h1-7,10-12,15-19,22,31-33H,8-9,13-14,20-21,23-27H2,(H,46,53)(H,47,54)/b30-22+/t31-,32-,33-,43+,44-,45+/m1/s1
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n/an/a 6.42E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50558516
PNG
(CHEMBL4797045)
Show SMILES CN1C[C@@H](c2ccc(C)cc2)[C@@]2(CSc3ccccc3C2=O)C11C(=O)c2ccccc2C1=O |r|
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n/an/a 6.60E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.044
BindingDB Entry DOI: 10.7270/Q2571GQ5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50242973
PNG
(CHEMBL4104459)
Show SMILES CN1CC2C(C(=O)N(C2=O)c2ccc(cc2)[N+]([O-])=O)C11C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C21H15N3O6/c1-22-10-15-16(21(22)17(25)13-4-2-3-5-14(13)18(21)26)20(28)23(19(15)27)11-6-8-12(9-7-11)24(29)30/h2-9,15-16H,10H2,1H3
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n/an/a 6.60E+3n/an/an/an/an/an/a



Madurai Kamaraj University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by...

Bioorg Med Chem Lett 27: 3071-3075 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.050
BindingDB Entry DOI: 10.7270/Q2BG2RDS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50430679
PNG
(CHEMBL2332545)
Show SMILES O=C(C[C@H]1C[C@H]2CCCN2[C@]11C(=O)Nc2ccccc12)N1C\C(=C/c2cccc3ccccc23)C(=O)\C(C1)=C\c1cccc2ccccc12 |r|
Show InChI InChI=1S/C43H37N3O3/c47-40(25-34-24-35-16-9-21-46(35)43(34)38-19-5-6-20-39(38)44-42(43)49)45-26-32(22-30-14-7-12-28-10-1-3-17-36(28)30)41(48)33(27-45)23-31-15-8-13-29-11-2-4-18-37(29)31/h1-8,10-15,17-20,22-23,34-35H,9,16,21,24-27H2,(H,44,49)/b32-22+,33-23+/t34-,35-,43-/m1/s1
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n/an/a 6.76E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50430672
PNG
(CHEMBL2332531)
Show SMILES Clc1ccc(\C=C2/CN(C[C@@]3(C[C@H]4CCCN4[C@@]33C(=O)Nc4ccccc34)C2=O)C(=O)C[C@H]2C[C@H]3CCCN3[C@]22C(=O)Nc3ccccc23)c(Cl)c1 |r|
Show InChI InChI=1S/C41H39Cl2N5O4/c42-27-14-13-24(32(43)20-27)17-25-22-46(35(49)19-26-18-28-7-5-15-47(28)40(26)30-9-1-3-11-33(30)44-37(40)51)23-39(36(25)50)21-29-8-6-16-48(29)41(39)31-10-2-4-12-34(31)45-38(41)52/h1-4,9-14,17,20,26,28-29H,5-8,15-16,18-19,21-23H2,(H,44,51)(H,45,52)/b25-17+/t26-,28-,29-,39+,40-,41+/m1/s1
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n/an/a 6.96E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50558502
PNG
(CHEMBL4760400)
Show SMILES [H][C@]12CSCN1C1(C(=O)c3ccccc3C1=O)[C@]1(CSc3ccccc3C1=O)[C@@H]2c1ccc(C)cc1 |r|
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n/an/a 7.11E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.044
BindingDB Entry DOI: 10.7270/Q2571GQ5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50242979
PNG
(CHEMBL4090159)
Show SMILES CN1CC2C(C(=O)N(C2=O)c2ccc(C)cc2)C11C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C22H18N2O4/c1-12-7-9-13(10-8-12)24-20(27)16-11-23(2)22(17(16)21(24)28)18(25)14-5-3-4-6-15(14)19(22)26/h3-10,16-17H,11H2,1-2H3
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n/an/a 7.34E+3n/an/an/an/an/an/a



Madurai Kamaraj University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by...

Bioorg Med Chem Lett 27: 3071-3075 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.050
BindingDB Entry DOI: 10.7270/Q2BG2RDS
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50433624
PNG
(CHEMBL2380670)
Show SMILES COc1ccccc1\C=C1/CN(C\C(=C/c2ccccc2OC)C1=O)C(=O)[C@H]1C[C@H]2CCCN2[C@]11C(=O)Nc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C36H34ClN3O5/c1-44-31-11-5-3-8-22(31)16-24-20-39(21-25(33(24)41)17-23-9-4-6-12-32(23)45-2)34(42)29-19-27-10-7-15-40(27)36(29)28-14-13-26(37)18-30(28)38-35(36)43/h3-6,8-9,11-14,16-18,27,29H,7,10,15,19-21H2,1-2H3,(H,38,43)/b24-16+,25-17+/t27-,29-,36+/m1/s1
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n/an/a 7.82E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30...

Bioorg Med Chem Lett 23: 2979-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.027
BindingDB Entry DOI: 10.7270/Q2057H97
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50430670
PNG
(CHEMBL2332541)
Show SMILES Clc1ccc(\C=C2/CN(C[C@@]3(C[C@H]4CCCN4[C@@]33C(=O)Nc4ccccc34)C2=O)C(=O)C[C@H]2C[C@H]3CCCN3[C@]22C(=O)Nc3ccccc23)cc1 |r|
Show InChI InChI=1S/C41H40ClN5O4/c42-28-15-13-25(14-16-28)19-26-23-45(35(48)21-27-20-29-7-5-17-46(29)40(27)31-9-1-3-11-33(31)43-37(40)50)24-39(36(26)49)22-30-8-6-18-47(30)41(39)32-10-2-4-12-34(32)44-38(41)51/h1-4,9-16,19,27,29-30H,5-8,17-18,20-24H2,(H,43,50)(H,44,51)/b26-19+/t27-,29-,30-,39+,40-,41+/m1/s1
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n/an/a 7.92E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50430669
PNG
(CHEMBL2332540)
Show SMILES Fc1ccc(\C=C2/CN(C[C@@]3(C[C@H]4CCCN4[C@@]33C(=O)Nc4ccccc34)C2=O)C(=O)C[C@H]2C[C@H]3CCCN3[C@]22C(=O)Nc3ccccc23)cc1 |r|
Show InChI InChI=1S/C41H40FN5O4/c42-28-15-13-25(14-16-28)19-26-23-45(35(48)21-27-20-29-7-5-17-46(29)40(27)31-9-1-3-11-33(31)43-37(40)50)24-39(36(26)49)22-30-8-6-18-47(30)41(39)32-10-2-4-12-34(32)44-38(41)51/h1-4,9-16,19,27,29-30H,5-8,17-18,20-24H2,(H,43,50)(H,44,51)/b26-19+/t27-,29-,30-,39+,40-,41+/m1/s1
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n/an/a 8.29E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50430665
PNG
(CHEMBL2332539)
Show SMILES COc1ccccc1\C=C1/CN(C\C(=C/c2ccccc2OC)C1=O)C(=O)C=C
Show InChI InChI=1S/C24H23NO4/c1-4-23(26)25-15-19(13-17-9-5-7-11-21(17)28-2)24(27)20(16-25)14-18-10-6-8-12-22(18)29-3/h4-14H,1,15-16H2,2-3H3/b19-13+,20-14+
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n/an/a 8.72E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50430674
PNG
(CHEMBL2332533)
Show SMILES Fc1ccccc1\C=C1/CN(C[C@@]2(C[C@H]3CCCN3[C@@]22C(=O)Nc3ccccc23)C1=O)C(=O)C[C@H]1C[C@H]2CCCN2[C@]11C(=O)Nc2ccccc12 |r|
Show InChI InChI=1S/C41H40FN5O4/c42-32-14-4-1-9-25(32)19-26-23-45(35(48)21-27-20-28-10-7-17-46(28)40(27)30-12-2-5-15-33(30)43-37(40)50)24-39(36(26)49)22-29-11-8-18-47(29)41(39)31-13-3-6-16-34(31)44-38(41)51/h1-6,9,12-16,19,27-29H,7-8,10-11,17-18,20-24H2,(H,43,50)(H,44,51)/b26-19+/t27-,28-,29-,39+,40-,41+/m1/s1
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n/an/a 9.09E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50430654
PNG
(CHEMBL2332550)
Show SMILES COc1ccccc1\C=C1/CN(C\C(=C/c2ccccc2OC)C1=O)C(=O)C[C@H]1C[C@H]2CCCN2[C@]11C(=O)Nc2ccccc12 |r|
Show InChI InChI=1S/C37H37N3O5/c1-44-32-15-7-3-10-24(32)18-26-22-39(23-27(35(26)42)19-25-11-4-8-16-33(25)45-2)34(41)21-28-20-29-12-9-17-40(29)37(28)30-13-5-6-14-31(30)38-36(37)43/h3-8,10-11,13-16,18-19,28-29H,9,12,17,20-23H2,1-2H3,(H,38,43)/b26-18+,27-19+/t28-,29-,37-/m1/s1
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n/an/a 9.41E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50430672
PNG
(CHEMBL2332531)
Show SMILES Clc1ccc(\C=C2/CN(C[C@@]3(C[C@H]4CCCN4[C@@]33C(=O)Nc4ccccc34)C2=O)C(=O)C[C@H]2C[C@H]3CCCN3[C@]22C(=O)Nc3ccccc23)c(Cl)c1 |r|
Show InChI InChI=1S/C41H39Cl2N5O4/c42-27-14-13-24(32(43)20-27)17-25-22-46(35(49)19-26-18-28-7-5-15-47(28)40(26)30-9-1-3-11-33(30)44-37(40)51)23-39(36(25)50)21-29-8-6-16-48(29)41(39)31-10-2-4-12-34(31)45-38(41)52/h1-4,9-14,17,20,26,28-29H,5-8,15-16,18-19,21-23H2,(H,44,51)(H,45,52)/b25-17+/t26-,28-,29-,39+,40-,41+/m1/s1
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n/an/a 9.45E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50433616
PNG
(CHEMBL2380667)
Show SMILES Clc1ccc2c(NC(=O)[C@@]22[C@H](C[C@H]3CCCN23)C(=O)N2C\C(=C/c3cccc4ccccc34)C(=O)\C(C2)=C\c2cccc3ccccc23)c1 |r|
Show InChI InChI=1S/C42H34ClN3O3/c43-32-17-18-36-38(22-32)44-41(49)42(36)37(23-33-14-7-19-46(33)42)40(48)45-24-30(20-28-12-5-10-26-8-1-3-15-34(26)28)39(47)31(25-45)21-29-13-6-11-27-9-2-4-16-35(27)29/h1-6,8-13,15-18,20-22,33,37H,7,14,19,23-25H2,(H,44,49)/b30-20+,31-21+/t33-,37-,42+/m1/s1
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n/an/a 9.65E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30...

Bioorg Med Chem Lett 23: 2979-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.027
BindingDB Entry DOI: 10.7270/Q2057H97
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50430662
PNG
(CHEMBL2332537)
Show SMILES [O-][N+](=O)c1cccc(\C=C2/CN(C\C(=C/c3cccc(c3)[N+]([O-])=O)C2=O)C(=O)C=C)c1
Show InChI InChI=1S/C22H17N3O6/c1-2-21(26)23-13-17(9-15-5-3-7-19(11-15)24(28)29)22(27)18(14-23)10-16-6-4-8-20(12-16)25(30)31/h2-12H,1,13-14H2/b17-9+,18-10+
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n/an/a 9.76E+3n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50558511
PNG
(CHEMBL4754607)
Show SMILES CN1C[C@@H](c2ccccc2Cl)[C@@]2(CSc3ccccc3C2=O)C11C(=O)c2ccccc2C1=O |r|
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n/an/a 1.01E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.044
BindingDB Entry DOI: 10.7270/Q2571GQ5
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50430670
PNG
(CHEMBL2332541)
Show SMILES Clc1ccc(\C=C2/CN(C[C@@]3(C[C@H]4CCCN4[C@@]33C(=O)Nc4ccccc34)C2=O)C(=O)C[C@H]2C[C@H]3CCCN3[C@]22C(=O)Nc3ccccc23)cc1 |r|
Show InChI InChI=1S/C41H40ClN5O4/c42-28-15-13-25(14-16-28)19-26-23-45(35(48)21-27-20-29-7-5-17-46(29)40(27)31-9-1-3-11-33(31)43-37(40)50)24-39(36(26)49)22-30-8-6-18-47(30)41(39)32-10-2-4-12-34(32)44-38(41)51/h1-4,9-16,19,27,29-30H,5-8,17-18,20-24H2,(H,43,50)(H,44,51)/b26-19+/t27-,29-,30-,39+,40-,41+/m1/s1
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n/an/a 1.09E+4n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50558517
PNG
(CHEMBL4800067)
Show SMILES CN1C[C@@H](c2ccccc2)[C@@]2(CSc3ccccc3C2=O)C11C(=O)c2ccccc2C1=O |r|
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n/an/a 1.11E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.044
BindingDB Entry DOI: 10.7270/Q2571GQ5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50242992
PNG
(CHEMBL4066805)
Show SMILES COc1ccccc1N1C(=O)C2CN(C)C3(C2C1=O)C(=O)c1ccccc1C3=O
Show InChI InChI=1S/C22H18N2O5/c1-23-11-14-17(22(23)18(25)12-7-3-4-8-13(12)19(22)26)21(28)24(20(14)27)15-9-5-6-10-16(15)29-2/h3-10,14,17H,11H2,1-2H3
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n/an/a 1.11E+4n/an/an/an/an/an/a



Madurai Kamaraj University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by...

Bioorg Med Chem Lett 27: 3071-3075 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.050
BindingDB Entry DOI: 10.7270/Q2BG2RDS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50430676
PNG
(CHEMBL2332542)
Show SMILES COc1ccccc1\C=C1/CN(C[C@@]2(C[C@H]3CCCN3[C@@]22C(=O)Nc3ccccc23)C1=O)C(=O)C[C@H]1C[C@H]2CCCN2[C@]11C(=O)Nc2ccccc12 |r|
Show InChI InChI=1S/C42H43N5O5/c1-52-35-17-7-2-10-26(35)20-27-24-45(36(48)22-28-21-29-11-8-18-46(29)41(28)31-13-3-5-15-33(31)43-38(41)50)25-40(37(27)49)23-30-12-9-19-47(30)42(40)32-14-4-6-16-34(32)44-39(42)51/h2-7,10,13-17,20,28-30H,8-9,11-12,18-19,21-25H2,1H3,(H,43,50)(H,44,51)/b27-20+/t28-,29-,30-,40+,41-,42+/m1/s1
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n/an/a 1.14E+4n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50430675
PNG
(CHEMBL2332534)
Show SMILES Clc1ccccc1\C=C1/CN(C[C@@]2(C[C@H]3CCCN3[C@@]22C(=O)Nc3ccccc23)C1=O)C(=O)C[C@H]1C[C@H]2CCCN2[C@]11C(=O)Nc2ccccc12 |r|
Show InChI InChI=1S/C41H40ClN5O4/c42-32-14-4-1-9-25(32)19-26-23-45(35(48)21-27-20-28-10-7-17-46(28)40(27)30-12-2-5-15-33(30)43-37(40)50)24-39(36(26)49)22-29-11-8-18-47(29)41(39)31-13-3-6-16-34(31)44-38(41)51/h1-6,9,12-16,19,27-29H,7-8,10-11,17-18,20-24H2,(H,43,50)(H,44,51)/b26-19+/t27-,28-,29-,39+,40-,41+/m1/s1
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n/an/a 1.17E+4n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50430679
PNG
(CHEMBL2332545)
Show SMILES O=C(C[C@H]1C[C@H]2CCCN2[C@]11C(=O)Nc2ccccc12)N1C\C(=C/c2cccc3ccccc23)C(=O)\C(C1)=C\c1cccc2ccccc12 |r|
Show InChI InChI=1S/C43H37N3O3/c47-40(25-34-24-35-16-9-21-46(35)43(34)38-19-5-6-20-39(38)44-42(43)49)45-26-32(22-30-14-7-12-28-10-1-3-17-36(28)30)41(48)33(27-45)23-31-15-8-13-29-11-2-4-18-37(29)31/h1-8,10-15,17-20,22-23,34-35H,9,16,21,24-27H2,(H,44,49)/b32-22+,33-23+/t34-,35-,43-/m1/s1
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n/an/a 1.18E+4n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50430663
PNG
(CHEMBL2332536)
Show SMILES Fc1ccccc1\C=C1/CN(C\C(=C/c2ccccc2F)C1=O)C(=O)C=C
Show InChI InChI=1S/C22H17F2NO2/c1-2-21(26)25-13-17(11-15-7-3-5-9-19(15)23)22(27)18(14-25)12-16-8-4-6-10-20(16)24/h2-12H,1,13-14H2/b17-11+,18-12+
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n/an/a 1.18E+4n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50430653
PNG
(CHEMBL2332974)
Show SMILES Clc1ccccc1\C=C1/CN(C\C(=C/c2ccccc2Cl)C1=O)C(=O)C[C@H]1C[C@H]2CCCN2[C@]11C(=O)Nc2ccccc12 |r|
Show InChI InChI=1S/C35H31Cl2N3O3/c36-29-12-4-1-8-22(29)16-24-20-39(21-25(33(24)42)17-23-9-2-5-13-30(23)37)32(41)19-26-18-27-10-7-15-40(27)35(26)28-11-3-6-14-31(28)38-34(35)43/h1-6,8-9,11-14,16-17,26-27H,7,10,15,18-21H2,(H,38,43)/b24-16+,25-17+/t26-,27-,35-/m1/s1
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n/an/a 1.19E+4n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50242993
PNG
(CHEMBL4093532)
Show SMILES CC(C)c1ccc(cc1)N1C(=O)C2CN(C)C3(C2C1=O)C(=O)c1ccccc1C3=O
Show InChI InChI=1S/C24H22N2O4/c1-13(2)14-8-10-15(11-9-14)26-22(29)18-12-25(3)24(19(18)23(26)30)20(27)16-6-4-5-7-17(16)21(24)28/h4-11,13,18-19H,12H2,1-3H3
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n/an/a 1.22E+4n/an/an/an/an/an/a



Madurai Kamaraj University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by...

Bioorg Med Chem Lett 27: 3071-3075 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.050
BindingDB Entry DOI: 10.7270/Q2BG2RDS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50558499
PNG
(CHEMBL4761620)
Show SMILES [H][C@]12CSCN1C1(C(=O)c3ccccc3C1=O)[C@]1(CSc3ccccc3C1=O)[C@@H]2c1cccc(F)c1 |r|
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n/an/a 1.22E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.044
BindingDB Entry DOI: 10.7270/Q2571GQ5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50430655
PNG
(CHEMBL2332549)
Show SMILES Cc1ccccc1\C=C1/CN(C\C(=C/c2ccccc2C)C1=O)C(=O)C[C@H]1C[C@H]2CCCN2[C@]11C(=O)Nc2ccccc12 |r|
Show InChI InChI=1S/C37H37N3O3/c1-24-10-3-5-12-26(24)18-28-22-39(23-29(35(28)42)19-27-13-6-4-11-25(27)2)34(41)21-30-20-31-14-9-17-40(31)37(30)32-15-7-8-16-33(32)38-36(37)43/h3-8,10-13,15-16,18-19,30-31H,9,14,17,20-23H2,1-2H3,(H,38,43)/b28-18+,29-19+/t30-,31-,37-/m1/s1
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n/an/a 1.25E+4n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50558503
PNG
(CHEMBL4754171)
Show SMILES [H][C@]12CSCN1C1(C(=O)c3ccccc3C1=O)[C@]1(CSc3ccccc3C1=O)[C@@H]2c1ccccc1 |r|
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n/an/a 1.28E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition...

Citation and Details

Article DOI: 10.1016/j.bmc.2016.09.044
BindingDB Entry DOI: 10.7270/Q2571GQ5
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50430677
PNG
(CHEMBL2332543)
Show SMILES Cc1ccccc1\C=C1/CN(C[C@@]2(C[C@H]3CCCN3[C@@]22C(=O)Nc3ccccc23)C1=O)C(=O)C[C@H]1C[C@H]2CCCN2[C@]11C(=O)Nc2ccccc12 |r|
Show InChI InChI=1S/C42H43N5O4/c1-26-10-2-3-11-27(26)20-28-24-45(36(48)22-29-21-30-12-8-18-46(30)41(29)32-14-4-6-16-34(32)43-38(41)50)25-40(37(28)49)23-31-13-9-19-47(31)42(40)33-15-5-7-17-35(33)44-39(42)51/h2-7,10-11,14-17,20,29-31H,8-9,12-13,18-19,21-25H2,1H3,(H,43,50)(H,44,51)/b28-20+/t29-,30-,31-,40+,41-,42+/m1/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50430675
PNG
(CHEMBL2332534)
Show SMILES Clc1ccccc1\C=C1/CN(C[C@@]2(C[C@H]3CCCN3[C@@]22C(=O)Nc3ccccc23)C1=O)C(=O)C[C@H]1C[C@H]2CCCN2[C@]11C(=O)Nc2ccccc12 |r|
Show InChI InChI=1S/C41H40ClN5O4/c42-32-14-4-1-9-25(32)19-26-23-45(35(48)21-27-20-28-10-7-17-46(28)40(27)30-12-2-5-15-33(30)43-37(40)50)24-39(36(26)49)22-29-11-8-18-47(29)41(39)31-13-3-6-16-34(31)44-38(41)51/h1-6,9,12-16,19,27-29H,7-8,10-11,17-18,20-24H2,(H,43,50)(H,44,51)/b26-19+/t27-,28-,29-,39+,40-,41+/m1/s1
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n/an/a 1.36E+4n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50430657
PNG
(CHEMBL2332547)
Show SMILES C=CC(=O)N1C\C(=C/c2cccc3ccccc23)C(=O)\C(C1)=C\c1cccc2ccccc12
Show InChI InChI=1S/C30H23NO2/c1-2-29(32)31-19-25(17-23-13-7-11-21-9-3-5-15-27(21)23)30(33)26(20-31)18-24-14-8-12-22-10-4-6-16-28(22)24/h2-18H,1,19-20H2/b25-17+,26-18+
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n/an/a 1.38E+4n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50433625
PNG
(CHEMBL2380669)
Show SMILES Cc1ccccc1\C=C1/CN(C\C(=C/c2ccccc2C)C1=O)C(=O)[C@H]1C[C@H]2CCCN2[C@]11C(=O)Nc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C36H34ClN3O3/c1-22-8-3-5-10-24(22)16-26-20-39(21-27(33(26)41)17-25-11-6-4-9-23(25)2)34(42)31-19-29-12-7-15-40(29)36(31)30-14-13-28(37)18-32(30)38-35(36)43/h3-6,8-11,13-14,16-18,29,31H,7,12,15,19-21H2,1-2H3,(H,38,43)/b26-16+,27-17+/t29-,31-,36+/m1/s1
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n/an/a 1.51E+4n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30...

Bioorg Med Chem Lett 23: 2979-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.027
BindingDB Entry DOI: 10.7270/Q2057H97
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50430658
PNG
(CHEMBL350032)
Show SMILES Fc1ccc(\C=C2/CN(C\C(=C/c3ccc(F)cc3)C2=O)C(=O)C=C)cc1
Show InChI InChI=1S/C22H17F2NO2/c1-2-21(26)25-13-17(11-15-3-7-19(23)8-4-15)22(27)18(14-25)12-16-5-9-20(24)10-6-16/h2-12H,1,13-14H2/b17-11+,18-12+
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n/an/a 1.51E+4n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by Ellman's method based spectrophotometry

Bioorg Med Chem 21: 1696-707 (2013)


Article DOI: 10.1016/j.bmc.2013.01.066
BindingDB Entry DOI: 10.7270/Q2RJ4KVQ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50433626
PNG
(CHEMBL2380668)
Show SMILES Clc1ccc2c(NC(=O)[C@@]22[C@H](C[C@H]3CCCN23)C(=O)N2C\C(=C/c3ccccc3)C(=O)\C(C2)=C\c2ccccc2)c1 |r|
Show InChI InChI=1S/C34H30ClN3O3/c35-26-13-14-28-30(18-26)36-33(41)34(28)29(19-27-12-7-15-38(27)34)32(40)37-20-24(16-22-8-3-1-4-9-22)31(39)25(21-37)17-23-10-5-2-6-11-23/h1-6,8-11,13-14,16-18,27,29H,7,12,15,19-21H2,(H,36,41)/b24-16+,25-17+/t27-,29-,34+/m1/s1
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n/an/a 1.54E+4n/an/an/an/an/an/a



Universiti Sains Malaysia

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30...

Bioorg Med Chem Lett 23: 2979-83 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.027
BindingDB Entry DOI: 10.7270/Q2057H97
More data for this
Ligand-Target Pair
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