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PubMed code 7707311

Compile data set for download or QSAR
Found 18 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
Cholinesterases


(Homo sapiens (Human))
BDBM50034001
PNG
(3-(1-Benzyl-piperidin-4-yl)-1-(1-ethyl-2-methyl-1H...)
Show SMILES CCn1c(C)nc2cc(ccc12)C(=O)CCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C25H31N3O/c1-3-28-19(2)26-23-17-22(10-11-24(23)28)25(29)12-9-20-13-15-27(16-14-20)18-21-7-5-4-6-8-21/h4-8,10-11,17,20H,3,9,12-16,18H2,1-2H3
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n/an/a 4.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% of Acetylcholinesterase obtained from human erythrocytes was determined in vitro


J Med Chem 38: 1084-9 (1995)


Article DOI: 10.1021/jm00007a005
BindingDB Entry DOI: 10.7270/Q21N81S7
More data for this
Ligand-Target Pair
Cholinesterases


(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 6n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% of Butyrylcholinesterase obtained from human serum was determined in vitro


J Med Chem 38: 1084-9 (1995)


Article DOI: 10.1021/jm00007a005
BindingDB Entry DOI: 10.7270/Q21N81S7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM50034002
PNG
(3-(1-Benzyl-piperidin-4-yl)-1-(2-methyl-benzothiaz...)
Show SMILES Cc1nc2ccc(cc2s1)C(=O)CCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H26N2OS/c1-17-24-21-9-8-20(15-23(21)27-17)22(26)10-7-18-11-13-25(14-12-18)16-19-5-3-2-4-6-19/h2-6,8-9,15,18H,7,10-14,16H2,1H3
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n/an/a 6.80n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% of Acetylcholinesterase obtained from human erythrocytes was determined in vitro


J Med Chem 38: 1084-9 (1995)


Article DOI: 10.1021/jm00007a005
BindingDB Entry DOI: 10.7270/Q21N81S7
More data for this
Ligand-Target Pair
Cholinesterases


(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=1/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 8n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% of Acetylcholinesterase obtained from human erythrocytes was determined in vitro


J Med Chem 38: 1084-9 (1995)


Article DOI: 10.1021/jm00007a005
BindingDB Entry DOI: 10.7270/Q21N81S7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM50034003
PNG
(3-(1-Benzyl-piperidin-4-yl)-1-(2-methyl-1H-benzoim...)
Show SMILES Cc1nc2ccc(cc2[nH]1)C(=O)CCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H27N3O/c1-17-24-21-9-8-20(15-22(21)25-17)23(27)10-7-18-11-13-26(14-12-18)16-19-5-3-2-4-6-19/h2-6,8-9,15,18H,7,10-14,16H2,1H3,(H,24,25)
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n/an/a 12n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% of Acetylcholinesterase obtained from human erythrocytes was determined in vitro


J Med Chem 38: 1084-9 (1995)


Article DOI: 10.1021/jm00007a005
BindingDB Entry DOI: 10.7270/Q21N81S7
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50004000
PNG
((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1
Show InChI InChI=1/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/s2
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n/an/a 19n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% of Acetylcholinesterase obtained from human erythrocytes was determined in vitro


J Med Chem 38: 1084-9 (1995)


Article DOI: 10.1021/jm00007a005
BindingDB Entry DOI: 10.7270/Q21N81S7
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50034000
PNG
(3-(1-Benzyl-piperidin-4-yl)-1-(2,3-dihydro-benzo[1...)
Show SMILES O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2OCCOc2c1
Show InChI InChI=1S/C23H27NO3/c25-21(20-7-9-22-23(16-20)27-15-14-26-22)8-6-18-10-12-24(13-11-18)17-19-4-2-1-3-5-19/h1-5,7,9,16,18H,6,8,10-15,17H2
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n/an/a 30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% of Acetylcholinesterase obtained from human erythrocytes was determined in vitro


J Med Chem 38: 1084-9 (1995)


Article DOI: 10.1021/jm00007a005
BindingDB Entry DOI: 10.7270/Q21N81S7
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50034004
PNG
(3-(1-Benzyl-piperidin-4-yl)-1-(2-phenyl-1H-benzoim...)
Show SMILES O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2nc([nH]c2c1)-c1ccccc1
Show InChI InChI=1S/C28H29N3O/c32-27(14-11-21-15-17-31(18-16-21)20-22-7-3-1-4-8-22)24-12-13-25-26(19-24)30-28(29-25)23-9-5-2-6-10-23/h1-10,12-13,19,21H,11,14-18,20H2,(H,29,30)
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n/an/a 33n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% of Acetylcholinesterase obtained from human erythrocytes was determined in vitro


J Med Chem 38: 1084-9 (1995)


Article DOI: 10.1021/jm00007a005
BindingDB Entry DOI: 10.7270/Q21N81S7
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50004000
PNG
((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1
Show InChI InChI=1/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/s2
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n/an/a 73n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% of Butyrylcholinesterase obtained from human serum was determined in vitro


J Med Chem 38: 1084-9 (1995)


Article DOI: 10.1021/jm00007a005
BindingDB Entry DOI: 10.7270/Q21N81S7
More data for this
Ligand-Target Pair
Cholinesterases


(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 267n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% of Acetylcholinesterase obtained from human erythrocytes was determined in vitro


J Med Chem 38: 1084-9 (1995)


Article DOI: 10.1021/jm00007a005
BindingDB Entry DOI: 10.7270/Q21N81S7
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50033999
PNG
(3-(1-Benzyl-piperidin-4-yl)-1-phenyl-propan-1-one;...)
Show SMILES O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C21H25NO/c23-21(20-9-5-2-6-10-20)12-11-18-13-15-22(16-14-18)17-19-7-3-1-4-8-19/h1-10,18H,11-17H2
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n/an/a 305n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% of Acetylcholinesterase obtained from human erythrocytes was determined in vitro


J Med Chem 38: 1084-9 (1995)


Article DOI: 10.1021/jm00007a005
BindingDB Entry DOI: 10.7270/Q21N81S7
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50034004
PNG
(3-(1-Benzyl-piperidin-4-yl)-1-(2-phenyl-1H-benzoim...)
Show SMILES O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2nc([nH]c2c1)-c1ccccc1
Show InChI InChI=1S/C28H29N3O/c32-27(14-11-21-15-17-31(18-16-21)20-22-7-3-1-4-8-22)24-12-13-25-26(19-24)30-28(29-25)23-9-5-2-6-10-23/h1-10,12-13,19,21H,11,14-18,20H2,(H,29,30)
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n/an/a 890n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% of Butyrylcholinesterase obtained from human serum was determined in vitro


J Med Chem 38: 1084-9 (1995)


Article DOI: 10.1021/jm00007a005
BindingDB Entry DOI: 10.7270/Q21N81S7
More data for this
Ligand-Target Pair
Cholinesterases


(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=1/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 2.90E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% of Butyrylcholinesterase obtained from human serum was determined in vitro


J Med Chem 38: 1084-9 (1995)


Article DOI: 10.1021/jm00007a005
BindingDB Entry DOI: 10.7270/Q21N81S7
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50034002
PNG
(3-(1-Benzyl-piperidin-4-yl)-1-(2-methyl-benzothiaz...)
Show SMILES Cc1nc2ccc(cc2s1)C(=O)CCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H26N2OS/c1-17-24-21-9-8-20(15-23(21)27-17)22(26)10-7-18-11-13-25(14-12-18)16-19-5-3-2-4-6-19/h2-6,8-9,15,18H,7,10-14,16H2,1H3
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n/an/a 3.40E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% of Butyrylcholinesterase obtained from human serum was determined in vitro


J Med Chem 38: 1084-9 (1995)


Article DOI: 10.1021/jm00007a005
BindingDB Entry DOI: 10.7270/Q21N81S7
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50034001
PNG
(3-(1-Benzyl-piperidin-4-yl)-1-(1-ethyl-2-methyl-1H...)
Show SMILES CCn1c(C)nc2cc(ccc12)C(=O)CCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C25H31N3O/c1-3-28-19(2)26-23-17-22(10-11-24(23)28)25(29)12-9-20-13-15-27(16-14-20)18-21-7-5-4-6-8-21/h4-8,10-11,17,20H,3,9,12-16,18H2,1-2H3
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n/an/a 4.20E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% of Butyrylcholinesterase obtained from human serum was determined in vitro


J Med Chem 38: 1084-9 (1995)


Article DOI: 10.1021/jm00007a005
BindingDB Entry DOI: 10.7270/Q21N81S7
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50033999
PNG
(3-(1-Benzyl-piperidin-4-yl)-1-phenyl-propan-1-one;...)
Show SMILES O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C21H25NO/c23-21(20-9-5-2-6-10-20)12-11-18-13-15-22(16-14-18)17-19-7-3-1-4-8-19/h1-10,18H,11-17H2
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n/an/a 4.30E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% of Butyrylcholinesterase obtained from human serum was determined in vitro


J Med Chem 38: 1084-9 (1995)


Article DOI: 10.1021/jm00007a005
BindingDB Entry DOI: 10.7270/Q21N81S7
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50034000
PNG
(3-(1-Benzyl-piperidin-4-yl)-1-(2,3-dihydro-benzo[1...)
Show SMILES O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2OCCOc2c1
Show InChI InChI=1S/C23H27NO3/c25-21(20-7-9-22-23(16-20)27-15-14-26-22)8-6-18-10-12-24(13-11-18)17-19-4-2-1-3-5-19/h1-5,7,9,16,18H,6,8,10-15,17H2
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n/an/a 4.80E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% of Butyrylcholinesterase obtained from human serum was determined in vitro


J Med Chem 38: 1084-9 (1995)


Article DOI: 10.1021/jm00007a005
BindingDB Entry DOI: 10.7270/Q21N81S7
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50034003
PNG
(3-(1-Benzyl-piperidin-4-yl)-1-(2-methyl-1H-benzoim...)
Show SMILES Cc1nc2ccc(cc2[nH]1)C(=O)CCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H27N3O/c1-17-24-21-9-8-20(15-22(21)25-17)23(27)10-7-18-11-13-26(14-12-18)16-19-5-3-2-4-6-19/h2-6,8-9,15,18H,7,10-14,16H2,1H3,(H,24,25)
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n/an/a 6.20E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% of Butyrylcholinesterase obtained from human serum was determined in vitro


J Med Chem 38: 1084-9 (1995)


Article DOI: 10.1021/jm00007a005
BindingDB Entry DOI: 10.7270/Q21N81S7
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%