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PubMed code 18650096

Compile data set for download or QSAR
Found 17 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
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 500n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of AchE (unknown origin)

Bioorg Med Chem 16: 7691-7 (2008)


Article DOI: 10.1016/j.bmc.2008.07.009
BindingDB Entry DOI: 10.7270/Q2PZ58N6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cholinesterase


(Homo sapiens (Human))		BDBM50272839
PNG
(2-(Thien-2''-yl)-4-(3'-hydroxyphenyl)-2,3-dihydro-...)
Show SMILES Oc1cccc(c1)C1=Nc2ccccc2SC(C1)c1cccs1 |t:8|
Show InChI InChI=1S/C19H15NOS2/c21-14-6-3-5-13(11-14)16-12-19(18-9-4-10-22-18)23-17-8-2-1-7-15(17)20-16/h1-11,19,21H,12H2
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n/an/a 3.97E+3n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of BchE (unknown origin)

Bioorg Med Chem 16: 7691-7 (2008)


Article DOI: 10.1016/j.bmc.2008.07.009
BindingDB Entry DOI: 10.7270/Q2PZ58N6
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50272762
PNG
(2-(2''-Methoxyphenyl)-4-(3'-hydroxyphenyl)-2,3-dih...)
Show SMILES COc1ccccc1C1CC(=Nc2ccccc2S1)c1cccc(O)c1 |c:11|
Show InChI InChI=1S/C22H19NO2S/c1-25-20-11-4-2-9-17(20)22-14-19(15-7-6-8-16(24)13-15)23-18-10-3-5-12-21(18)26-22/h2-13,22,24H,14H2,1H3
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n/an/a 4.65E+3n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of BchE (unknown origin)

Bioorg Med Chem 16: 7691-7 (2008)


Article DOI: 10.1016/j.bmc.2008.07.009
BindingDB Entry DOI: 10.7270/Q2PZ58N6
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50272761
PNG
(2-(3''-Hydroxyphenyl)-4-(3'-hydroxyphenyl)-2,3-dih...)
Show SMILES Oc1cccc(c1)C1CC(=Nc2ccccc2S1)c1cccc(O)c1 |c:10|
Show InChI InChI=1S/C21H17NO2S/c23-16-7-3-5-14(11-16)19-13-21(15-6-4-8-17(24)12-15)25-20-10-2-1-9-18(20)22-19/h1-12,21,23-24H,13H2
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n/an/a 4.70E+3n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of BchE (unknown origin)

Bioorg Med Chem 16: 7691-7 (2008)


Article DOI: 10.1016/j.bmc.2008.07.009
BindingDB Entry DOI: 10.7270/Q2PZ58N6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50272839
PNG
(2-(Thien-2''-yl)-4-(3'-hydroxyphenyl)-2,3-dihydro-...)
Show SMILES Oc1cccc(c1)C1=Nc2ccccc2SC(C1)c1cccs1 |t:8|
Show InChI InChI=1S/C19H15NOS2/c21-14-6-3-5-13(11-14)16-12-19(18-9-4-10-22-18)23-17-8-2-1-7-15(17)20-16/h1-11,19,21H,12H2
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n/an/a 5.90E+3n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of AchE (unknown origin)

Bioorg Med Chem 16: 7691-7 (2008)


Article DOI: 10.1016/j.bmc.2008.07.009
BindingDB Entry DOI: 10.7270/Q2PZ58N6
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12|
Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of BchE (unknown origin)

Bioorg Med Chem 16: 7691-7 (2008)


Article DOI: 10.1016/j.bmc.2008.07.009
BindingDB Entry DOI: 10.7270/Q2PZ58N6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50272613
PNG
(2-(4''-Chlorophenyl)-4-(3'-hydroxyphenyl)-2,3-dihy...)
Show SMILES Oc1cccc(c1)C1=Nc2ccccc2SC(C1)c1ccc(Cl)cc1 |t:8|
Show InChI InChI=1S/C21H16ClNOS/c22-16-10-8-14(9-11-16)21-13-19(15-4-3-5-17(24)12-15)23-18-6-1-2-7-20(18)25-21/h1-12,21,24H,13H2
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n/an/a 1.88E+4n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of AchE (unknown origin)

Bioorg Med Chem 16: 7691-7 (2008)


Article DOI: 10.1016/j.bmc.2008.07.009
BindingDB Entry DOI: 10.7270/Q2PZ58N6
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50272875
PNG
(2-(3'',4''-Dimethoxyphenyl)-4-(3'-hydroxyphenyl)-2...)
Show SMILES COc1ccc(cc1OC)C1CC(=Nc2ccccc2S1)c1cccc(O)c1 |c:13|
Show InChI InChI=1S/C23H21NO3S/c1-26-20-11-10-16(13-21(20)27-2)23-14-19(15-6-5-7-17(25)12-15)24-18-8-3-4-9-22(18)28-23/h3-13,23,25H,14H2,1-2H3
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n/an/a 1.97E+4n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of BchE (unknown origin)

Bioorg Med Chem 16: 7691-7 (2008)


Article DOI: 10.1016/j.bmc.2008.07.009
BindingDB Entry DOI: 10.7270/Q2PZ58N6
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50272612
PNG
(2-(3''-Chlorophenyl)-4-(3'-hydroxyphenyl)-2,3-dihy...)
Show SMILES Oc1cccc(c1)C1=Nc2ccccc2SC(C1)c1cccc(Cl)c1 |t:8|
Show InChI InChI=1S/C21H16ClNOS/c22-16-7-3-6-15(11-16)21-13-19(14-5-4-8-17(24)12-14)23-18-9-1-2-10-20(18)25-21/h1-12,21,24H,13H2
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n/an/a 2.94E+4n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of BchE (unknown origin)

Bioorg Med Chem 16: 7691-7 (2008)


Article DOI: 10.1016/j.bmc.2008.07.009
BindingDB Entry DOI: 10.7270/Q2PZ58N6
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50272802
PNG
(2-(4''-N,N-Dimethylamino)-4-(3'-hydroxyphenyl)-2,3...)
Show SMILES CN(C)c1ccc(cc1)C1CC(=Nc2ccccc2S1)c1cccc(O)c1 |c:12|
Show InChI InChI=1S/C23H22N2OS/c1-25(2)18-12-10-16(11-13-18)23-15-21(17-6-5-7-19(26)14-17)24-20-8-3-4-9-22(20)27-23/h3-14,23,26H,15H2,1-2H3
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n/an/a 3.44E+4n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of BchE (unknown origin)

Bioorg Med Chem 16: 7691-7 (2008)


Article DOI: 10.1016/j.bmc.2008.07.009
BindingDB Entry DOI: 10.7270/Q2PZ58N6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50273276
PNG
(2-(Phenyl)-4-(3'-hydroxyphenyl)-2,3-dihydro-1,5-be...)
Show SMILES Oc1cccc(c1)C1=Nc2ccccc2SC(C1)c1ccccc1 |t:8|
Show InChI InChI=1S/C21H17NOS/c23-17-10-6-9-16(13-17)19-14-21(15-7-2-1-3-8-15)24-20-12-5-4-11-18(20)22-19/h1-13,21,23H,14H2
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n/an/a 4.00E+4n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of AchE (unknown origin)

Bioorg Med Chem 16: 7691-7 (2008)


Article DOI: 10.1016/j.bmc.2008.07.009
BindingDB Entry DOI: 10.7270/Q2PZ58N6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50272801
PNG
(2-(4''-Methylphenyl)-4-(3'-hydroxyphenyl)-2,3-dihy...)
Show SMILES Cc1ccc(cc1)C1CC(=Nc2ccccc2S1)c1cccc(O)c1 |c:10|
Show InChI InChI=1S/C22H19NOS/c1-15-9-11-16(12-10-15)22-14-20(17-5-4-6-18(24)13-17)23-19-7-2-3-8-21(19)25-22/h2-13,22,24H,14H2,1H3
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n/an/a 4.94E+4n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of AchE (unknown origin)

Bioorg Med Chem 16: 7691-7 (2008)


Article DOI: 10.1016/j.bmc.2008.07.009
BindingDB Entry DOI: 10.7270/Q2PZ58N6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50272614
PNG
(2-(2''-Fluorophenyl)-4-(3'-hydroxyphenyl)-2,3-dihy...)
Show SMILES Oc1cccc(c1)C1=Nc2ccccc2SC(C1)c1ccccc1F |t:8|
Show InChI InChI=1S/C21H16FNOS/c22-17-9-2-1-8-16(17)21-13-19(14-6-5-7-15(24)12-14)23-18-10-3-4-11-20(18)25-21/h1-12,21,24H,13H2
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n/an/a 7.06E+4n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of AchE (unknown origin)

Bioorg Med Chem 16: 7691-7 (2008)


Article DOI: 10.1016/j.bmc.2008.07.009
BindingDB Entry DOI: 10.7270/Q2PZ58N6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50272761
PNG
(2-(3''-Hydroxyphenyl)-4-(3'-hydroxyphenyl)-2,3-dih...)
Show SMILES Oc1cccc(c1)C1CC(=Nc2ccccc2S1)c1cccc(O)c1 |c:10|
Show InChI InChI=1S/C21H17NO2S/c23-16-7-3-5-14(11-16)19-13-21(15-6-4-8-17(24)12-15)25-20-10-2-1-9-18(20)22-19/h1-12,21,23-24H,13H2
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n/an/a 7.11E+4n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of AchE (unknown origin)

Bioorg Med Chem 16: 7691-7 (2008)


Article DOI: 10.1016/j.bmc.2008.07.009
BindingDB Entry DOI: 10.7270/Q2PZ58N6
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50272801
PNG
(2-(4''-Methylphenyl)-4-(3'-hydroxyphenyl)-2,3-dihy...)
Show SMILES Cc1ccc(cc1)C1CC(=Nc2ccccc2S1)c1cccc(O)c1 |c:10|
Show InChI InChI=1S/C22H19NOS/c1-15-9-11-16(12-10-15)22-14-20(17-5-4-6-18(24)13-17)23-19-7-2-3-8-21(19)25-22/h2-13,22,24H,14H2,1H3
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n/an/a 7.52E+4n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of BchE (unknown origin)

Bioorg Med Chem 16: 7691-7 (2008)


Article DOI: 10.1016/j.bmc.2008.07.009
BindingDB Entry DOI: 10.7270/Q2PZ58N6
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50272613
PNG
(2-(4''-Chlorophenyl)-4-(3'-hydroxyphenyl)-2,3-dihy...)
Show SMILES Oc1cccc(c1)C1=Nc2ccccc2SC(C1)c1ccc(Cl)cc1 |t:8|
Show InChI InChI=1S/C21H16ClNOS/c22-16-10-8-14(9-11-16)21-13-19(15-4-3-5-17(24)12-15)23-18-6-1-2-7-20(18)25-21/h1-12,21,24H,13H2
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n/an/a 7.96E+4n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of BchE (unknown origin)

Bioorg Med Chem 16: 7691-7 (2008)


Article DOI: 10.1016/j.bmc.2008.07.009
BindingDB Entry DOI: 10.7270/Q2PZ58N6
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50273276
PNG
(2-(Phenyl)-4-(3'-hydroxyphenyl)-2,3-dihydro-1,5-be...)
Show SMILES Oc1cccc(c1)C1=Nc2ccccc2SC(C1)c1ccccc1 |t:8|
Show InChI InChI=1S/C21H17NOS/c23-17-10-6-9-16(13-17)19-14-21(15-7-2-1-3-8-15)24-20-12-5-4-11-18(20)22-19/h1-13,21,23H,14H2
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n/an/a 1.42E+6n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of BchE (unknown origin)

Bioorg Med Chem 16: 7691-7 (2008)


Article DOI: 10.1016/j.bmc.2008.07.009
BindingDB Entry DOI: 10.7270/Q2PZ58N6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%