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Compile Data Set for Download or QSAR

Found 81 hits with Last Name = 'kawai' and Initial = 't'   
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
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50185948
PNG
(5-hydroxy-2-(4-methylaminophenyl)benzofuran | CHEM...)
Show SMILES CNc1ccc(cc1)-c1cc2cc(O)ccc2o1
Show InChI InChI=1S/C15H13NO2/c1-16-12-4-2-10(3-5-12)15-9-11-8-13(17)6-7-14(11)18-15/h2-9,16-17H,1H3
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0.700n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Displacement of [125I]IMPY from beta amyloid in human corpse AD brain


J Med Chem 49: 2725-30 (2006)


Article DOI: 10.1021/jm051176k
BindingDB Entry DOI: 10.7270/Q23B5ZRB
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50185947
PNG
(5-methoxy-2-(4-methylaminophenyl)benzofuran | CHEM...)
Show SMILES CNc1ccc(cc1)-c1cc2cc(OC)ccc2o1
Show InChI InChI=1S/C16H15NO2/c1-17-13-5-3-11(4-6-13)16-10-12-9-14(18-2)7-8-15(12)19-16/h3-10,17H,1-2H3
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1.30n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Displacement of [125I]IMPY from beta amyloid in human corpse AD brain


J Med Chem 49: 2725-30 (2006)


Article DOI: 10.1021/jm051176k
BindingDB Entry DOI: 10.7270/Q23B5ZRB
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50185946
PNG
(5-methoxy-2-(4-aminophenyl)benzofuran | CHEMBL2052...)
Show SMILES COc1ccc2oc(cc2c1)-c1ccc(N)cc1
Show InChI InChI=1S/C15H13NO2/c1-17-13-6-7-14-11(8-13)9-15(18-14)10-2-4-12(16)5-3-10/h2-9H,16H2,1H3
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2.30n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Displacement of [125I]IMPY from beta amyloid in human corpse AD brain


J Med Chem 49: 2725-30 (2006)


Article DOI: 10.1021/jm051176k
BindingDB Entry DOI: 10.7270/Q23B5ZRB
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50185950
PNG
(5-hydroxy-2-(4-dimethylaminophenyl)benzofuran | CH...)
Show SMILES CN(C)c1ccc(cc1)-c1cc2cc(O)ccc2o1
Show InChI InChI=1S/C16H15NO2/c1-17(2)13-5-3-11(4-6-13)16-10-12-9-14(18)7-8-15(12)19-16/h3-10,18H,1-2H3
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2.80n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Displacement of [125I]IMPY from beta amyloid in human corpse AD brain


J Med Chem 49: 2725-30 (2006)


Article DOI: 10.1021/jm051176k
BindingDB Entry DOI: 10.7270/Q23B5ZRB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50422179
PNG
(CHEMBL2093912)
Show SMILES COc1cc2C[C@H](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/t20-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-1)


J Med Chem 39: 4460-70 (1996)


Article DOI: 10.1021/jm950596e
BindingDB Entry DOI: 10.7270/Q2HD7WB9
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50129793
PNG
(2-(4''-methylaminophenyl)-6-hydroxybenzothiazole |...)
Show SMILES CNc1ccc(cc1)-c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3
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4.30n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Binding affinity to beta amyloid in human corpse AD brain


J Med Chem 49: 2725-30 (2006)


Article DOI: 10.1021/jm051176k
BindingDB Entry DOI: 10.7270/Q23B5ZRB
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50173647
PNG
((E)-4-(4-(methylamino)styryl)phenol | 4-(4-(methyl...)
Show SMILES CNc1ccc(\C=C\c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H15NO/c1-16-14-8-4-12(5-9-14)2-3-13-6-10-15(17)11-7-13/h2-11,16-17H,1H3/b3-2+
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6n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Binding affinity to beta amyloid in human corpse AD brain


J Med Chem 49: 2725-30 (2006)


Article DOI: 10.1021/jm051176k
BindingDB Entry DOI: 10.7270/Q23B5ZRB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50422179
PNG
(CHEMBL2093912)
Show SMILES COc1cc2C[C@H](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/t20-/m0/s1
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6.70n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-2)


J Med Chem 39: 4460-70 (1996)


Article DOI: 10.1021/jm950596e
BindingDB Entry DOI: 10.7270/Q2HD7WB9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50422179
PNG
(CHEMBL2093912)
Show SMILES COc1cc2C[C@H](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/t20-/m0/s1
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9.5n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 4460-70 (1996)


Article DOI: 10.1021/jm950596e
BindingDB Entry DOI: 10.7270/Q2HD7WB9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50422179
PNG
(CHEMBL2093912)
Show SMILES COc1cc2C[C@H](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/t20-/m0/s1
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9.5n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 4460-70 (1996)


Article DOI: 10.1021/jm950596e
BindingDB Entry DOI: 10.7270/Q2HD7WB9
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50185949
PNG
(5-hydroxy-2-(4-aminophenyl)benzofuran | CHEMBL3804...)
Show SMILES Nc1ccc(cc1)-c1cc2cc(O)ccc2o1
Show InChI InChI=1S/C14H11NO2/c15-11-3-1-9(2-4-11)14-8-10-7-12(16)5-6-13(10)17-14/h1-8,16H,15H2
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11.5n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Displacement of [125I]IMPY from beta amyloid in human corpse AD brain


J Med Chem 49: 2725-30 (2006)


Article DOI: 10.1021/jm051176k
BindingDB Entry DOI: 10.7270/Q23B5ZRB
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50185945
PNG
(5-methoxy-2-(4-dimethylaminophenyl)benzofuran | CH...)
Show SMILES COc1ccc2oc(cc2c1)-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C17H17NO2/c1-18(2)14-6-4-12(5-7-14)17-11-13-10-15(19-3)8-9-16(13)20-17/h4-11H,1-3H3
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12n/an/an/an/an/an/an/an/a



Nagasaki University

Curated by ChEMBL


Assay Description
Displacement of [125I]IMPY from beta amyloid in human corpse AD brain


J Med Chem 49: 2725-30 (2006)


Article DOI: 10.1021/jm051176k
BindingDB Entry DOI: 10.7270/Q23B5ZRB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50422179
PNG
(CHEMBL2093912)
Show SMILES COc1cc2C[C@H](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/t20-/m0/s1
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18n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-1)


J Med Chem 39: 4460-70 (1996)


Article DOI: 10.1021/jm950596e
BindingDB Entry DOI: 10.7270/Q2HD7WB9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50029941
PNG
(2-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-5,6-dimethox...)
Show SMILES COc1cc2CC(CCC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C25H31NO3/c1-28-23-15-21-14-20(25(27)22(21)16-24(23)29-2)9-8-18-10-12-26(13-11-18)17-19-6-4-3-5-7-19/h3-7,15-16,18,20H,8-14,17H2,1-2H3
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19n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-1)


J Med Chem 39: 4460-70 (1996)


Article DOI: 10.1021/jm950596e
BindingDB Entry DOI: 10.7270/Q2HD7WB9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50029941
PNG
(2-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-5,6-dimethox...)
Show SMILES COc1cc2CC(CCC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C25H31NO3/c1-28-23-15-21-14-20(25(27)22(21)16-24(23)29-2)9-8-18-10-12-26(13-11-18)17-19-6-4-3-5-7-19/h3-7,15-16,18,20H,8-14,17H2,1-2H3
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27n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 4460-70 (1996)


Article DOI: 10.1021/jm950596e
BindingDB Entry DOI: 10.7270/Q2HD7WB9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50422179
PNG
(CHEMBL2093912)
Show SMILES COc1cc2C[C@H](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/t20-/m0/s1
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38n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-2)


J Med Chem 39: 4460-70 (1996)


Article DOI: 10.1021/jm950596e
BindingDB Entry DOI: 10.7270/Q2HD7WB9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50029941
PNG
(2-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-5,6-dimethox...)
Show SMILES COc1cc2CC(CCC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C25H31NO3/c1-28-23-15-21-14-20(25(27)22(21)16-24(23)29-2)9-8-18-10-12-26(13-11-18)17-19-6-4-3-5-7-19/h3-7,15-16,18,20H,8-14,17H2,1-2H3
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47n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-2)


J Med Chem 39: 4460-70 (1996)


Article DOI: 10.1021/jm950596e
BindingDB Entry DOI: 10.7270/Q2HD7WB9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50029912
PNG
(2-(1-Benzyl-piperidin-4-yl)-5,6-dimethoxy-indan-1-...)
Show SMILES COc1cc2CC(C3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C23H27NO3/c1-26-21-13-18-12-19(23(25)20(18)14-22(21)27-2)17-8-10-24(11-9-17)15-16-6-4-3-5-7-16/h3-7,13-14,17,19H,8-12,15H2,1-2H3
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54n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 4460-70 (1996)


Article DOI: 10.1021/jm950596e
BindingDB Entry DOI: 10.7270/Q2HD7WB9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50029912
PNG
(2-(1-Benzyl-piperidin-4-yl)-5,6-dimethoxy-indan-1-...)
Show SMILES COc1cc2CC(C3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C23H27NO3/c1-26-21-13-18-12-19(23(25)20(18)14-22(21)27-2)17-8-10-24(11-9-17)15-16-6-4-3-5-7-16/h3-7,13-14,17,19H,8-12,15H2,1-2H3
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54n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-2)


J Med Chem 39: 4460-70 (1996)


Article DOI: 10.1021/jm950596e
BindingDB Entry DOI: 10.7270/Q2HD7WB9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50029912
PNG
(2-(1-Benzyl-piperidin-4-yl)-5,6-dimethoxy-indan-1-...)
Show SMILES COc1cc2CC(C3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C23H27NO3/c1-26-21-13-18-12-19(23(25)20(18)14-22(21)27-2)17-8-10-24(11-9-17)15-16-6-4-3-5-7-16/h3-7,13-14,17,19H,8-12,15H2,1-2H3
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122n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-1)


J Med Chem 39: 4460-70 (1996)


Article DOI: 10.1021/jm950596e
BindingDB Entry DOI: 10.7270/Q2HD7WB9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50008574
PNG
(2-[3-(1-Methyl-piperidin-4-yl)-propylidene]-indan-...)
Show SMILES CN1CCC(CCC=C2Cc3ccccc3C2=O)CC1
Show InChI InChI=1S/C18H23NO/c1-19-11-9-14(10-12-19)5-4-7-16-13-15-6-2-3-8-17(15)18(16)20/h2-3,6-8,14H,4-5,9-13H2,1H3
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n/an/a 0.820n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase activity


J Med Chem 35: 590-601 (1992)


Article DOI: 10.1021/jm00081a023
BindingDB Entry DOI: 10.7270/Q2VQ31NP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50008578
PNG
(2-[2-(1-Methyl-piperidin-4-yl)-ethyl]-isoindole-1,...)
Show SMILES CN1CCC(CCN2C(=O)c3ccccc3C2=O)CC1
Show InChI InChI=1S/C16H20N2O2/c1-17-9-6-12(7-10-17)8-11-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-5,12H,6-11H2,1H3
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PubMed
n/an/a 0.900n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase activity


J Med Chem 35: 590-601 (1992)


Article DOI: 10.1021/jm00081a023
BindingDB Entry DOI: 10.7270/Q2VQ31NP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50008576
PNG
(2-[3-(1-Methyl-piperidin-4-yl)-propyl]-indan-1-one...)
Show SMILES CN1CCC(CCCC2Cc3ccccc3C2=O)CC1
Show InChI InChI=1S/C18H25NO/c1-19-11-9-14(10-12-19)5-4-7-16-13-15-6-2-3-8-17(15)18(16)20/h2-3,6,8,14,16H,4-5,7,9-13H2,1H3
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n/an/a 1.5n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase activity


J Med Chem 35: 590-601 (1992)


Article DOI: 10.1021/jm00081a023
BindingDB Entry DOI: 10.7270/Q2VQ31NP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50008584
PNG
(2-[3-(1-Methyl-piperidin-4-yl)-allylidene]-indan-1...)
Show SMILES CN1CCC(CC1)\C=C\C=C1/Cc2ccccc2C1=O
Show InChI InChI=1S/C18H21NO/c1-19-11-9-14(10-12-19)5-4-7-16-13-15-6-2-3-8-17(15)18(16)20/h2-8,14H,9-13H2,1H3/b5-4+,16-7+
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n/an/a 3n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase activity


J Med Chem 35: 590-601 (1992)


Article DOI: 10.1021/jm00081a023
BindingDB Entry DOI: 10.7270/Q2VQ31NP
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50049950
PNG
(CHEMBL3317704)
Show SMILES Cl.C[C@@H]1NCCCN(c2ccc3ccccc3c2)C1=O
Show InChI InChI=1S/C16H18N2O.ClH/c1-12-16(19)18(10-4-9-17-12)15-8-7-13-5-2-3-6-14(13)11-15;/h2-3,5-8,11-12,17H,4,9-10H2,1H3;1H/t12-;/m0./s1
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n/an/a 3.80n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]norepinephrine reuptake at human NET expressed in CHO cells after 45 mins by scintillation counting


Bioorg Med Chem Lett 24: 3898-902 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.046
BindingDB Entry DOI: 10.7270/Q2N87CF9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50008568
PNG
(3-[2-(1-Methyl-piperidin-4-yl)-ethyl]-1H-quinoline...)
Show SMILES CN1CCC(CCc2c(O)c3ccccc3[nH]c2=O)CC1
Show InChI InChI=1S/C17H22N2O2/c1-19-10-8-12(9-11-19)6-7-14-16(20)13-4-2-3-5-15(13)18-17(14)21/h2-5,12H,6-11H2,1H3,(H2,18,20,21)
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n/an/a 4.20n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase activity


J Med Chem 35: 590-601 (1992)


Article DOI: 10.1021/jm00081a023
BindingDB Entry DOI: 10.7270/Q2VQ31NP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50008579
PNG
(1-Benzyl-4-methyl-piperidine | CHEMBL158232)
Show SMILES CC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C13H19N/c1-12-7-9-14(10-8-12)11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
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n/an/a 5.30n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase activity


J Med Chem 35: 590-601 (1992)


Article DOI: 10.1021/jm00081a023
BindingDB Entry DOI: 10.7270/Q2VQ31NP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50008582
PNG
(2-(1-Methyl-piperidin-4-ylmethyl)-indan-1-one | CH...)
Show SMILES CN1CCC(C[C@@H]2Cc3ccccc3C2=O)CC1
Show InChI InChI=1S/C16H21NO/c1-17-8-6-12(7-9-17)10-14-11-13-4-2-3-5-15(13)16(14)18/h2-5,12,14H,6-11H2,1H3/t14-/m1/s1
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n/an/a 5.30n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase activity


J Med Chem 35: 590-601 (1992)


Article DOI: 10.1021/jm00081a023
BindingDB Entry DOI: 10.7270/Q2VQ31NP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50008580
PNG
(2-(1-Methyl-piperidin-4-ylmethyl)-indan-1-one | CH...)
Show SMILES CN1CCC(C[C@H]2Cc3ccccc3C2=O)CC1
Show InChI InChI=1S/C16H21NO/c1-17-8-6-12(7-9-17)10-14-11-13-4-2-3-5-15(13)16(14)18/h2-5,12,14H,6-11H2,1H3/t14-/m0/s1
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n/an/a 7.70n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase activity


J Med Chem 35: 590-601 (1992)


Article DOI: 10.1021/jm00081a023
BindingDB Entry DOI: 10.7270/Q2VQ31NP
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50049938
PNG
(CHEMBL3317701)
Show SMILES CCC1NCCCN(c2ccc(Cl)c(Cl)c2)C1=O
Show InChI InChI=1S/C13H16Cl2N2O.ClH/c1-2-12-13(18)17(7-3-6-16-12)9-4-5-10(14)11(15)8-9;/h4-5,8,12,16H,2-3,6-7H2,1H3;1H
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n/an/a 7.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]norepinephrine reuptake at human NET expressed in CHO cells after 45 mins by scintillation counting


Bioorg Med Chem Lett 24: 3898-902 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.046
BindingDB Entry DOI: 10.7270/Q2N87CF9
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50049939
PNG
(CHEMBL3317700)
Show SMILES CC1NCCCN(c2ccc(Cl)c(Cl)c2)C1=O
Show InChI InChI=1S/C12H14Cl2N2O.ClH/c1-8-12(17)16(6-2-5-15-8)9-3-4-10(13)11(14)7-9;/h3-4,7-8,15H,2,5-6H2,1H3;1H
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n/an/a 8n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]norepinephrine reuptake at human NET expressed in CHO cells after 45 mins by scintillation counting


Bioorg Med Chem Lett 24: 3898-902 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.046
BindingDB Entry DOI: 10.7270/Q2N87CF9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50008573
PNG
(2-(1-Methyl-piperidin-4-ylmethylene)-indan-1-one |...)
Show SMILES CN1CCC(CC1)\C=C1/Cc2ccccc2C1=O
Show InChI InChI=1S/C16H19NO/c1-17-8-6-12(7-9-17)10-14-11-13-4-2-3-5-15(13)16(14)18/h2-5,10,12H,6-9,11H2,1H3/b14-10+
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n/an/a 8.40n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase activity


J Med Chem 35: 590-601 (1992)


Article DOI: 10.1021/jm00081a023
BindingDB Entry DOI: 10.7270/Q2VQ31NP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50008588
PNG
(1-Cyclohexylmethyl-4-methyl-piperidine | CHEMBL345...)
Show SMILES CC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C13H25N/c1-12-7-9-14(10-8-12)11-13-5-3-2-4-6-13/h12-13H,2-11H2,1H3
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n/an/a 8.90n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase activity


J Med Chem 35: 590-601 (1992)


Article DOI: 10.1021/jm00081a023
BindingDB Entry DOI: 10.7270/Q2VQ31NP
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50049936
PNG
(CHEMBL3317703)
Show SMILES CCC1NCCCN(c2ccc3ccccc3c2)C1=O
Show InChI InChI=1S/C17H20N2O.ClH/c1-2-16-17(20)19(11-5-10-18-16)15-9-8-13-6-3-4-7-14(13)12-15;/h3-4,6-9,12,16,18H,2,5,10-11H2,1H3;1H
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n/an/a 9.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]norepinephrine reuptake at human NET expressed in CHO cells after 45 mins by scintillation counting


Bioorg Med Chem Lett 24: 3898-902 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.046
BindingDB Entry DOI: 10.7270/Q2N87CF9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50008570
PNG
(4-Methyl-1-(2-methyl-benzyl)-piperidine | CHEMBL15...)
Show SMILES CC1CCN(Cc2ccccc2C)CC1
Show InChI InChI=1S/C14H21N/c1-12-7-9-15(10-8-12)11-14-6-4-3-5-13(14)2/h3-6,12H,7-11H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase activity


J Med Chem 35: 590-601 (1992)


Article DOI: 10.1021/jm00081a023
BindingDB Entry DOI: 10.7270/Q2VQ31NP
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50049946
PNG
(CHEMBL3317694)
Show SMILES Cl.Clc1ccc(cc1Cl)N1CCCNCC1=O
Show InChI InChI=1S/C11H12Cl2N2O.ClH/c12-9-3-2-8(6-10(9)13)15-5-1-4-14-7-11(15)16;/h2-3,6,14H,1,4-5,7H2;1H
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n/an/a 13n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]norepinephrine reuptake at human NET expressed in CHO cells after 45 mins by scintillation counting


Bioorg Med Chem Lett 24: 3898-902 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.046
BindingDB Entry DOI: 10.7270/Q2N87CF9
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50049937
PNG
(CHEMBL3317702)
Show SMILES CC1NCCCN(c2ccc3ccccc3c2)C1=O
Show InChI InChI=1S/C16H18N2O.ClH/c1-12-16(19)18(10-4-9-17-12)15-8-7-13-5-2-3-6-14(13)11-15;/h2-3,5-8,11-12,17H,4,9-10H2,1H3;1H
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n/an/a 14n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]norepinephrine reuptake at human NET expressed in CHO cells after 45 mins by scintillation counting


Bioorg Med Chem Lett 24: 3898-902 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.046
BindingDB Entry DOI: 10.7270/Q2N87CF9
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50049946
PNG
(CHEMBL3317694)
Show SMILES Cl.Clc1ccc(cc1Cl)N1CCCNCC1=O
Show InChI InChI=1S/C11H12Cl2N2O.ClH/c12-9-3-2-8(6-10(9)13)15-5-1-4-14-7-11(15)16;/h2-3,6,14H,1,4-5,7H2;1H
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n/an/a 50n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at human SERT expressed in CHO cells after 20 mins by scintillation counting


Bioorg Med Chem Lett 24: 3898-902 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.046
BindingDB Entry DOI: 10.7270/Q2N87CF9
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50049947
PNG
(CHEMBL3353960)
Show SMILES Cl.Clc1ccc(cc1Cl)N1CC2(CC2)CNCC1=O
Show InChI InChI=1S/C13H14Cl2N2O.ClH/c14-10-2-1-9(5-11(10)15)17-8-13(3-4-13)7-16-6-12(17)18;/h1-2,5,16H,3-4,6-8H2;1H
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n/an/a 82n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]norepinephrine reuptake at human NET expressed in CHO cells after 45 mins by scintillation counting


Bioorg Med Chem Lett 24: 3898-902 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.046
BindingDB Entry DOI: 10.7270/Q2N87CF9
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50049950
PNG
(CHEMBL3317704)
Show SMILES Cl.C[C@@H]1NCCCN(c2ccc3ccccc3c2)C1=O
Show InChI InChI=1S/C16H18N2O.ClH/c1-12-16(19)18(10-4-9-17-12)15-8-7-13-5-2-3-6-14(13)11-15;/h2-3,5-8,11-12,17H,4,9-10H2,1H3;1H/t12-;/m0./s1
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n/an/a 83n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at human SERT expressed in CHO cells after 20 mins by scintillation counting


Bioorg Med Chem Lett 24: 3898-902 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.046
BindingDB Entry DOI: 10.7270/Q2N87CF9
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50049936
PNG
(CHEMBL3317703)
Show SMILES CCC1NCCCN(c2ccc3ccccc3c2)C1=O
Show InChI InChI=1S/C17H20N2O.ClH/c1-2-16-17(20)19(11-5-10-18-16)15-9-8-13-6-3-4-7-14(13)12-15;/h3-4,6-9,12,16,18H,2,5,10-11H2,1H3;1H
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n/an/a 88n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at human SERT expressed in CHO cells after 20 mins by scintillation counting


Bioorg Med Chem Lett 24: 3898-902 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.046
BindingDB Entry DOI: 10.7270/Q2N87CF9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50008575
PNG
(2-(4-Methyl-piperazin-1-ylmethyl)-indan-1-one | CH...)
Show SMILES CN1CCN(CC2Cc3ccccc3C2=O)CC1
Show InChI InChI=1S/C15H20N2O/c1-16-6-8-17(9-7-16)11-13-10-12-4-2-3-5-14(12)15(13)18/h2-5,13H,6-11H2,1H3
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n/an/a 94n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase activity


J Med Chem 35: 590-601 (1992)


Article DOI: 10.1021/jm00081a023
BindingDB Entry DOI: 10.7270/Q2VQ31NP
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50049947
PNG
(CHEMBL3353960)
Show SMILES Cl.Clc1ccc(cc1Cl)N1CC2(CC2)CNCC1=O
Show InChI InChI=1S/C13H14Cl2N2O.ClH/c14-10-2-1-9(5-11(10)15)17-8-13(3-4-13)7-16-6-12(17)18;/h1-2,5,16H,3-4,6-8H2;1H
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n/an/a 120n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine reuptake at human DAT expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 24: 3898-902 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.046
BindingDB Entry DOI: 10.7270/Q2N87CF9
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50049936
PNG
(CHEMBL3317703)
Show SMILES CCC1NCCCN(c2ccc3ccccc3c2)C1=O
Show InChI InChI=1S/C17H20N2O.ClH/c1-2-16-17(20)19(11-5-10-18-16)15-9-8-13-6-3-4-7-14(13)12-15;/h3-4,6-9,12,16,18H,2,5,10-11H2,1H3;1H
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n/an/a 130n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine reuptake at human DAT expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 24: 3898-902 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.046
BindingDB Entry DOI: 10.7270/Q2N87CF9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50008577
PNG
(4-Methyl-1-(2-nitro-benzyl)-piperidine | CHEMBL347...)
Show SMILES CC1CCN(Cc2ccccc2[N+]([O-])=O)CC1
Show InChI InChI=1S/C13H18N2O2/c1-11-6-8-14(9-7-11)10-12-4-2-3-5-13(12)15(16)17/h2-5,11H,6-10H2,1H3
PDB
MMDB

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n/an/a 160n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase activity


J Med Chem 35: 590-601 (1992)


Article DOI: 10.1021/jm00081a023
BindingDB Entry DOI: 10.7270/Q2VQ31NP
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50049950
PNG
(CHEMBL3317704)
Show SMILES Cl.C[C@@H]1NCCCN(c2ccc3ccccc3c2)C1=O
Show InChI InChI=1S/C16H18N2O.ClH/c1-12-16(19)18(10-4-9-17-12)15-8-7-13-5-2-3-6-14(13)11-15;/h2-3,5-8,11-12,17H,4,9-10H2,1H3;1H/t12-;/m0./s1
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n/an/a 160n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine reuptake at human DAT expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 24: 3898-902 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.046
BindingDB Entry DOI: 10.7270/Q2N87CF9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50008585
PNG
(4-Methyl-1-phenethyl-piperidine | CHEMBL343237)
Show SMILES CC1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C14H21N/c1-13-7-10-15(11-8-13)12-9-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3
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n/an/a 180n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase activity


J Med Chem 35: 590-601 (1992)


Article DOI: 10.1021/jm00081a023
BindingDB Entry DOI: 10.7270/Q2VQ31NP
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50049938
PNG
(CHEMBL3317701)
Show SMILES CCC1NCCCN(c2ccc(Cl)c(Cl)c2)C1=O
Show InChI InChI=1S/C13H16Cl2N2O.ClH/c1-2-12-13(18)17(7-3-6-16-12)9-4-5-10(14)11(15)8-9;/h4-5,8,12,16H,2-3,6-7H2,1H3;1H
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n/an/a 190n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine reuptake at human DAT expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 24: 3898-902 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.046
BindingDB Entry DOI: 10.7270/Q2N87CF9
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50049937
PNG
(CHEMBL3317702)
Show SMILES CC1NCCCN(c2ccc3ccccc3c2)C1=O
Show InChI InChI=1S/C16H18N2O.ClH/c1-12-16(19)18(10-4-9-17-12)15-8-7-13-5-2-3-6-14(13)11-15;/h2-3,5-8,11-12,17H,4,9-10H2,1H3;1H
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n/an/a 200n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of [3H]serotonin reuptake at human SERT expressed in CHO cells after 20 mins by scintillation counting


Bioorg Med Chem Lett 24: 3898-902 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.046
BindingDB Entry DOI: 10.7270/Q2N87CF9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50008572
PNG
(4-Methyl-1-naphthalen-1-ylmethyl-piperidine | CHEM...)
Show SMILES CC1CCN(Cc2cccc3ccccc23)CC1
Show InChI InChI=1S/C17H21N/c1-14-9-11-18(12-10-14)13-16-7-4-6-15-5-2-3-8-17(15)16/h2-8,14H,9-13H2,1H3
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n/an/a 220n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase activity


J Med Chem 35: 590-601 (1992)


Article DOI: 10.1021/jm00081a023
BindingDB Entry DOI: 10.7270/Q2VQ31NP
More data for this
Ligand-Target Pair
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