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Compile Data Set for Download or QSAR

Found 53 hits from The Hong Kong University of Science and Technology   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50582079
PNG
(CHEMBL5091959)
Show SMILES Clc1ccc2c(NCCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50582080
PNG
(CHEMBL5089279)
Show SMILES Clc1ccc2c(NCCCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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n/an/a 2.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
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 5.70n/an/an/an/an/an/a



The Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin)


Bioorg Med Chem 21: 676-83 (2013)


Article DOI: 10.1016/j.bmc.2012.11.044
BindingDB Entry DOI: 10.7270/Q20C4X3F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50582081
PNG
(CHEMBL5087842)
Show SMILES Clc1ccc2c(NCCCCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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TBA

Assay Description
Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50582082
PNG
(CHEMBL5084050)
Show SMILES Clc1ccc2c(NCCCCCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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TBA

Assay Description
Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50426919
PNG
(CHEMBL2323707)
Show SMILES COc1cc2CC(CCCCN[C@H]3CCCc4[nH]c(=O)ccc34)C(=O)c2cc1OC |r|
Show InChI InChI=1S/C24H30N2O4/c1-29-21-13-16-12-15(24(28)18(16)14-22(21)30-2)6-3-4-11-25-19-7-5-8-20-17(19)9-10-23(27)26-20/h9-10,13-15,19,25H,3-8,11-12H2,1-2H3,(H,26,27)/t15?,19-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



The Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem 21: 676-83 (2013)


Article DOI: 10.1016/j.bmc.2012.11.044
BindingDB Entry DOI: 10.7270/Q20C4X3F
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50582084
PNG
(CHEMBL5085880)
Show SMILES Clc1ccc2c(NCCCCCCCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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TBA

Assay Description
Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50582083
PNG
(CHEMBL5084158)
Show SMILES Clc1ccc2c(NCCCCCCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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n/an/a 15n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50582078
PNG
(CHEMBL5089868)
Show SMILES Clc1ccc2c(NCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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n/an/a 18n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50582085
PNG
(CHEMBL5092574)
Show SMILES Clc1ccc2c(NCCCCCCCCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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n/an/a 29n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
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 32n/an/an/an/an/an/a



The Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem 21: 676-83 (2013)


Article DOI: 10.1016/j.bmc.2012.11.044
BindingDB Entry DOI: 10.7270/Q20C4X3F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50426917
PNG
(CHEMBL2323709)
Show SMILES COc1cc2CC(CCCCCCN[C@H]3CCCc4[nH]c(=O)ccc34)C(=O)c2cc1OC |r|
Show InChI InChI=1S/C26H34N2O4/c1-31-23-15-18-14-17(26(30)20(18)16-24(23)32-2)8-5-3-4-6-13-27-21-9-7-10-22-19(21)11-12-25(29)28-22/h11-12,15-17,21,27H,3-10,13-14H2,1-2H3,(H,28,29)/t17?,21-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



The Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem 21: 676-83 (2013)


Article DOI: 10.1016/j.bmc.2012.11.044
BindingDB Entry DOI: 10.7270/Q20C4X3F
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
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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TBA

Assay Description
Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199522
PNG
((+)-huperzine A | (+-)-HA | (-)-1-Amino-13-ethylid...)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(C)=C2 |r,c:18,THB:1:2:14.15.17:5.11.4|
Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1
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n/an/a 65n/an/an/an/an/an/a



The Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem 21: 676-83 (2013)


Article DOI: 10.1016/j.bmc.2012.11.044
BindingDB Entry DOI: 10.7270/Q20C4X3F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50582086
PNG
(CHEMBL5081945)
Show SMILES Clc1ccc2c(NCCCCCCCCCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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TBA

Assay Description
Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Rattus norvegicus (rat))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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TBA

Assay Description
Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50426918
PNG
(CHEMBL2323708)
Show SMILES COc1cc2CC(CCCCCN[C@H]3CCCc4[nH]c(=O)ccc34)C(=O)c2cc1OC |r|
Show InChI InChI=1S/C25H32N2O4/c1-30-22-14-17-13-16(25(29)19(17)15-23(22)31-2)7-4-3-5-12-26-20-8-6-9-21-18(20)10-11-24(28)27-21/h10-11,14-16,20,26H,3-9,12-13H2,1-2H3,(H,27,28)/t16?,20-/m0/s1
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The Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem 21: 676-83 (2013)


Article DOI: 10.1016/j.bmc.2012.11.044
BindingDB Entry DOI: 10.7270/Q20C4X3F
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Rattus norvegicus (rat))
BDBM50582079
PNG
(CHEMBL5091959)
Show SMILES Clc1ccc2c(NCCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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TBA

Assay Description
Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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TBA

Assay Description
Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 249n/an/an/an/an/an/a



The Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem 21: 676-83 (2013)


Article DOI: 10.1016/j.bmc.2012.11.044
BindingDB Entry DOI: 10.7270/Q20C4X3F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carboxylic ester hydrolase


(Rattus norvegicus (rat))
BDBM50582080
PNG
(CHEMBL5089279)
Show SMILES Clc1ccc2c(NCCCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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TBA

Assay Description
Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Rattus norvegicus (rat))
BDBM50582078
PNG
(CHEMBL5089868)
Show SMILES Clc1ccc2c(NCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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TBA

Assay Description
Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Rattus norvegicus (rat))
BDBM50582081
PNG
(CHEMBL5087842)
Show SMILES Clc1ccc2c(NCCCCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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TBA

Assay Description
Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50426914
PNG
(CHEMBL2323712)
Show SMILES COc1cc2CC(CCCCN[C@@H]3CCCc4[nH]c(=O)ccc34)C(=O)c2cc1OC |r|
Show InChI InChI=1S/C24H30N2O4/c1-29-21-13-16-12-15(24(28)18(16)14-22(21)30-2)6-3-4-11-25-19-7-5-8-20-17(19)9-10-23(27)26-20/h9-10,13-15,19,25H,3-8,11-12H2,1-2H3,(H,26,27)/t15?,19-/m1/s1
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n/an/a 530n/an/an/an/an/an/a



The Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem 21: 676-83 (2013)


Article DOI: 10.1016/j.bmc.2012.11.044
BindingDB Entry DOI: 10.7270/Q20C4X3F
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Rattus norvegicus (rat))
BDBM50582082
PNG
(CHEMBL5084050)
Show SMILES Clc1ccc2c(NCCCCCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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n/an/a 574n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50426922
PNG
(CHEMBL2323704)
Show SMILES COc1ccc(OCCCCCN[C@H]2CCCc3[nH]c(=O)ccc23)cc1OC |r|
Show InChI InChI=1S/C22H30N2O4/c1-26-20-11-9-16(15-21(20)27-2)28-14-5-3-4-13-23-18-7-6-8-19-17(18)10-12-22(25)24-19/h9-12,15,18,23H,3-8,13-14H2,1-2H3,(H,24,25)/t18-/m0/s1
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n/an/a 590n/an/an/an/an/an/a



The Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem 21: 676-83 (2013)


Article DOI: 10.1016/j.bmc.2012.11.044
BindingDB Entry DOI: 10.7270/Q20C4X3F
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Rattus norvegicus (rat))
BDBM50582083
PNG
(CHEMBL5084158)
Show SMILES Clc1ccc2c(NCCCCCCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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n/an/a 893n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Rattus norvegicus (rat))
BDBM50582085
PNG
(CHEMBL5092574)
Show SMILES Clc1ccc2c(NCCCCCCCCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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n/an/a 1.08E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Rattus norvegicus (rat))
BDBM50582084
PNG
(CHEMBL5085880)
Show SMILES Clc1ccc2c(NCCCCCCCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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n/an/a 1.36E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50426916
PNG
(CHEMBL2323710)
Show SMILES COc1cc2CC(CCCCCCCN[C@H]3CCCc4[nH]c(=O)ccc34)C(=O)c2cc1OC |r|
Show InChI InChI=1S/C27H36N2O4/c1-32-24-16-19-15-18(27(31)21(19)17-25(24)33-2)9-6-4-3-5-7-14-28-22-10-8-11-23-20(22)12-13-26(30)29-23/h12-13,16-18,22,28H,3-11,14-15H2,1-2H3,(H,29,30)/t18?,22-/m0/s1
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n/an/a 1.86E+3n/an/an/an/an/an/a



The Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem 21: 676-83 (2013)


Article DOI: 10.1016/j.bmc.2012.11.044
BindingDB Entry DOI: 10.7270/Q20C4X3F
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50582084
PNG
(CHEMBL5085880)
Show SMILES Clc1ccc2c(NCCCCCCCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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n/an/a 2.19E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of hERG expressed in CHO-K1 cells assessed as reduction in thallium influx incubated for 30 minutes by FLIPR


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50582078
PNG
(CHEMBL5089868)
Show SMILES Clc1ccc2c(NCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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n/an/a 2.41E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of hERG expressed in CHO-K1 cells assessed as reduction in thallium influx incubated for 30 minutes by FLIPR


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50426915
PNG
(CHEMBL2323711)
Show SMILES COc1cc2CC(CCCCCCCCCN[C@H]3CCCc4[nH]c(=O)ccc34)C(=O)c2cc1OC |r|
Show InChI InChI=1S/C29H40N2O4/c1-34-26-18-21-17-20(29(33)23(21)19-27(26)35-2)11-8-6-4-3-5-7-9-16-30-24-12-10-13-25-22(24)14-15-28(32)31-25/h14-15,18-20,24,30H,3-13,16-17H2,1-2H3,(H,31,32)/t20?,24-/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



The Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem 21: 676-83 (2013)


Article DOI: 10.1016/j.bmc.2012.11.044
BindingDB Entry DOI: 10.7270/Q20C4X3F
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50582085
PNG
(CHEMBL5092574)
Show SMILES Clc1ccc2c(NCCCCCCCCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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n/an/a 2.76E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of hERG expressed in CHO-K1 cells assessed as reduction in thallium influx incubated for 30 minutes by FLIPR


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50582086
PNG
(CHEMBL5081945)
Show SMILES Clc1ccc2c(NCCCCCCCCCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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n/an/a 2.77E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of hERG expressed in CHO-K1 cells assessed as reduction in thallium influx incubated for 30 minutes by FLIPR


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Rattus norvegicus (rat))
BDBM50582086
PNG
(CHEMBL5081945)
Show SMILES Clc1ccc2c(NCCCCCCCCCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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n/an/a 3.78E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50426921
PNG
(CHEMBL2323705)
Show SMILES COc1ccc(OCCCCCCN[C@H]2CCCc3[nH]c(=O)ccc23)cc1OC |r|
Show InChI InChI=1S/C23H32N2O4/c1-27-21-12-10-17(16-22(21)28-2)29-15-6-4-3-5-14-24-19-8-7-9-20-18(19)11-13-23(26)25-20/h10-13,16,19,24H,3-9,14-15H2,1-2H3,(H,25,26)/t19-/m0/s1
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n/an/a 3.95E+3n/an/an/an/an/an/a



The Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem 21: 676-83 (2013)


Article DOI: 10.1016/j.bmc.2012.11.044
BindingDB Entry DOI: 10.7270/Q20C4X3F
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50426926
PNG
(CHEMBL2323716)
Show SMILES COc1ccc(cc1OC)C(=O)OCCCCN[C@H]1CCCc2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C22H28N2O5/c1-27-19-10-8-15(14-20(19)28-2)22(26)29-13-4-3-12-23-17-6-5-7-18-16(17)9-11-21(25)24-18/h8-11,14,17,23H,3-7,12-13H2,1-2H3,(H,24,25)/t17-/m0/s1
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n/an/a 4.10E+3n/an/an/an/an/an/a



The Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem 21: 676-83 (2013)


Article DOI: 10.1016/j.bmc.2012.11.044
BindingDB Entry DOI: 10.7270/Q20C4X3F
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50582083
PNG
(CHEMBL5084158)
Show SMILES Clc1ccc2c(NCCCCCCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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n/an/a 6.36E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of hERG expressed in CHO-K1 cells assessed as reduction in thallium influx incubated for 30 minutes by FLIPR


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50426925
PNG
(CHEMBL2323717)
Show SMILES COc1ccc(cc1OC)C(=O)OCCCCCN[C@H]1CCCc2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C23H30N2O5/c1-28-20-11-9-16(15-21(20)29-2)23(27)30-14-5-3-4-13-24-18-7-6-8-19-17(18)10-12-22(26)25-19/h9-12,15,18,24H,3-8,13-14H2,1-2H3,(H,25,26)/t18-/m0/s1
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n/an/a 7.20E+3n/an/an/an/an/an/a



The Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem 21: 676-83 (2013)


Article DOI: 10.1016/j.bmc.2012.11.044
BindingDB Entry DOI: 10.7270/Q20C4X3F
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50582081
PNG
(CHEMBL5087842)
Show SMILES Clc1ccc2c(NCCCCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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n/an/a 7.66E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of hERG expressed in CHO-K1 cells assessed as reduction in thallium influx incubated for 30 minutes by FLIPR


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50582080
PNG
(CHEMBL5089279)
Show SMILES Clc1ccc2c(NCCCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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n/an/a 8.07E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of hERG expressed in CHO-K1 cells assessed as reduction in thallium influx incubated for 30 minutes by FLIPR


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50426924
PNG
(CHEMBL2323718)
Show SMILES COc1ccc(cc1OC)C(=O)OCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C25H34N2O5/c1-30-22-13-11-18(17-23(22)31-2)25(29)32-16-7-5-3-4-6-15-26-20-9-8-10-21-19(20)12-14-24(28)27-21/h11-14,17,20,26H,3-10,15-16H2,1-2H3,(H,27,28)/t20-/m0/s1
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n/an/a 8.20E+3n/an/an/an/an/an/a



The Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem 21: 676-83 (2013)


Article DOI: 10.1016/j.bmc.2012.11.044
BindingDB Entry DOI: 10.7270/Q20C4X3F
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(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 8.72E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of hERG expressed in CHO-K1 cells assessed as reduction in thallium influx incubated for 30 minutes by FLIPR


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50582079
PNG
(CHEMBL5091959)
Show SMILES Clc1ccc2c(NCCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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n/an/a 8.98E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of hERG expressed in CHO-K1 cells assessed as reduction in thallium influx incubated for 30 minutes by FLIPR


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50426923
PNG
(CHEMBL2323703)
Show SMILES COc1ccc(cc1OC)C(=O)OCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C27H38N2O5/c1-32-24-15-13-20(19-25(24)33-2)27(31)34-18-9-7-5-3-4-6-8-17-28-22-11-10-12-23-21(22)14-16-26(30)29-23/h13-16,19,22,28H,3-12,17-18H2,1-2H3,(H,29,30)/t22-/m0/s1
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n/an/a 9.67E+3n/an/an/an/an/an/a



The Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem 21: 676-83 (2013)


Article DOI: 10.1016/j.bmc.2012.11.044
BindingDB Entry DOI: 10.7270/Q20C4X3F
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50582082
PNG
(CHEMBL5084050)
Show SMILES Clc1ccc2c(NCCCCCCNC3CCc4[nH]c(=O)ccc4C3)c3CCCCc3nc2c1
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n/an/a 1.16E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of hERG expressed in CHO-K1 cells assessed as reduction in thallium influx incubated for 30 minutes by FLIPR


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50426928
PNG
(CHEMBL2323714)
Show SMILES COc1ccc(cc1OC)C(=O)NCCCCCN[C@H]1CCCc2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C23H31N3O4/c1-29-20-11-9-16(15-21(20)30-2)23(28)25-14-5-3-4-13-24-18-7-6-8-19-17(18)10-12-22(27)26-19/h9-12,15,18,24H,3-8,13-14H2,1-2H3,(H,25,28)(H,26,27)/t18-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



The Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem 21: 676-83 (2013)


Article DOI: 10.1016/j.bmc.2012.11.044
BindingDB Entry DOI: 10.7270/Q20C4X3F
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Rattus norvegicus (rat))
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 1.28E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate by Ellman's method


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(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 1.43E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of hERG expressed in CHO-K1 cells assessed as reduction in thallium influx incubated for 30 minutes by FLIPR


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113827
BindingDB Entry DOI: 10.7270/Q2222ZP7
More data for this
Ligand-Target Pair
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