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Compile Data Set for Download or QSAR

Found 736 hits with Last Name = 'emami' 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


(Electrophorus electricus (Electric eel))
BDBM50052204
PNG
(CHEMBL3318392)
Show SMILES [Cl-].Clc1ccccc1C[n+]1ccc(\C=C2\C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C21H15ClN2O/c22-19-7-3-1-5-16(19)14-24-11-9-15(10-12-24)13-18-17-6-2-4-8-20(17)23-21(18)25/h1-13H,14H2/p+1
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1.10n/an/an/an/an/an/an/an/a



Yazd University

Curated by ChEMBL


Assay Description
Mixed type inhibition of electric eel AChE using acetylthiocholine iodide substrate by Lineweaver-Burk plot analysis


Eur J Med Chem 84: 375-81 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.017
BindingDB Entry DOI: 10.7270/Q2H996T1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
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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4.20n/an/an/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Lineweaver-Burk plot


Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM82353
PNG
(1-{3-[4-(substitutedphenyl)piperazin1-yl]propyl}-1...)
Show SMILES Fc1ccccc1N1CCN(CCCn2ccc3ccccc23)CC1
Show InChI InChI=1S/C21H24FN3/c22-19-7-2-4-9-21(19)25-16-14-23(15-17-25)11-5-12-24-13-10-18-6-1-3-8-20(18)24/h1-4,6-10,13H,5,11-12,14-17H2
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9.90n/an/an/an/an/an/an/an/a



Mazandaran University of Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]-di-o-tolylguanidine from sigma-2 receptor in rat liver membranes after 180 mins by scintillation counting method


Eur J Med Chem 150: 9-29 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.065
BindingDB Entry DOI: 10.7270/Q2X92DXX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50457028
PNG
(CHEMBL4218303)
Show SMILES COc1ccccc1C1c2c(nc3CCCCc3c2N)-n2n1c(=O)c1ccccc1c2=O
Show InChI InChI=1S/C25H22N4O3/c1-32-19-13-7-5-11-17(19)22-20-21(26)16-10-4-6-12-18(16)27-23(20)29-25(31)15-9-3-2-8-14(15)24(30)28(22)29/h2-3,5,7-9,11,13,22H,4,6,10,12H2,1H3,(H2,26,27)
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13n/an/an/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Mixed-type inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measur...


Eur J Med Chem 139: 280-289 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.072
BindingDB Entry DOI: 10.7270/Q2SX6GVB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM82351
PNG
(1-{[4-(substitutedphenyl/phenylethyl)piperazin1-yl...)
Show SMILES Cc1cn(CN2CCN(CCc3ccccc3)CC2)c2ccccc12
Show InChI InChI=1S/C22H27N3/c1-19-17-25(22-10-6-5-9-21(19)22)18-24-15-13-23(14-16-24)12-11-20-7-3-2-4-8-20/h2-10,17H,11-16,18H2,1H3
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14n/an/an/an/an/an/an/an/a



Mazandaran University of Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 180 mins by scintillation counting method


Eur J Med Chem 150: 9-29 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.065
BindingDB Entry DOI: 10.7270/Q2X92DXX
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50595018
PNG
(CHEMBL5208027)
Show SMILES COc1ccccc1\C=C\C=C(/Br)S(F)(=O)=O
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29n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114255
BindingDB Entry DOI: 10.7270/Q20G3Q5H
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50569812
PNG
(CHEMBL4869068)
Show SMILES Oc1coc(Cn2cc(COc3cc(=O)oc4ccccc34)nn2)cc1=O
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40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of mushroom tyrosinase using L-DOPA as substrate by Lineweaver-Burk double reciprocal plot analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112480
BindingDB Entry DOI: 10.7270/Q2WW7NGF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50235419
PNG
(CHEMBL4077932)
Show SMILES CCOC(=O)C1=C(Oc2nc3CCCCc3c(N)c2C1c1cccc(Br)c1)c1ccccc1 |t:5|
Show InChI InChI=1S/C27H25BrN2O3/c1-2-32-27(31)23-21(17-11-8-12-18(28)15-17)22-24(29)19-13-6-7-14-20(19)30-26(22)33-25(23)16-9-4-3-5-10-16/h3-5,8-12,15,21H,2,6-7,13-14H2,1H3,(H2,29,30)
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49n/an/an/an/an/an/an/an/a



University of Mazandaran

Curated by ChEMBL


Assay Description
Mixed-type inhibition of electric eel AChE preincubated for 5 mins followed by varying levels acetylthiocholine iodide substrate addition by Lineweav...


Eur J Med Chem 128: 237-246 (2017)


Article DOI: 10.1016/j.ejmech.2017.01.042
BindingDB Entry DOI: 10.7270/Q2GM89J3
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM82351
PNG
(1-{[4-(substitutedphenyl/phenylethyl)piperazin1-yl...)
Show SMILES Cc1cn(CN2CCN(CCc3ccccc3)CC2)c2ccccc12
Show InChI InChI=1S/C22H27N3/c1-19-17-25(22-10-6-5-9-21(19)22)18-24-15-13-23(14-16-24)12-11-20-7-3-2-4-8-20/h2-10,17H,11-16,18H2,1H3
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56n/an/an/an/an/an/an/an/a



Mazandaran University of Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]-di-o-tolylguanidine from sigma-2 receptor in rat liver membranes after 180 mins by scintillation counting method


Eur J Med Chem 150: 9-29 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.065
BindingDB Entry DOI: 10.7270/Q2X92DXX
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50569806
PNG
(CHEMBL4865646)
Show SMILES COc1cc(ccc1OCc1cn(Cc2cc(=O)c(O)co2)nn1)C(C)=O
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70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of mushroom tyrosinase using L-DOPA as substrate by Lineweaver-Burk double reciprocal plot analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112480
BindingDB Entry DOI: 10.7270/Q2WW7NGF
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50569801
PNG
(CHEMBL4867662)
Show SMILES CC(C)c1ccc(C)c(OCc2cn(Cc3cc(=O)c(O)co3)nn2)c1
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90n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of mushroom tyrosinase using L-DOPA as substrate by Lineweaver-Burk double reciprocal plot analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112480
BindingDB Entry DOI: 10.7270/Q2WW7NGF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50080392
PNG
(CHEMBL3416513)
Show SMILES Cl.CCOc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C25H29NO4.ClH/c1-2-28-22-10-11-23-24(17-22)30-18-20(25(23)27)16-19-6-8-21(9-7-19)29-15-14-26-12-4-3-5-13-26;/h6-11,16-17H,2-5,12-15,18H2,1H3;1H/b20-16+;
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270n/an/an/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Lineweaver-Burk plot


Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50204859
PNG
(CHEMBL3939483)
Show SMILES Nc1c2CCCCc2cc2Oc3[nH]nc(c3C(c3ccc(F)cc3)c12)-c1ccccc1
Show InChI InChI=1S/C26H22FN3O/c27-18-12-10-15(11-13-18)21-22-20(14-17-8-4-5-9-19(17)24(22)28)31-26-23(21)25(29-30-26)16-6-2-1-3-7-16/h1-3,6-7,10-14,21H,4-5,8-9,28H2,(H,29,30)
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490n/an/an/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Mixed type inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured f...


Eur J Med Chem 123: 298-308 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.043
BindingDB Entry DOI: 10.7270/Q2V40X55
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50197934
PNG
(CHEMBL3889532)
Show SMILES Fc1ccc(COc2ccc3cc(C(=O)NCCc4c[nH]c5ccccc45)c(=O)oc3c2)cc1
Show InChI InChI=1S/C27H21FN2O4/c28-20-8-5-17(6-9-20)16-33-21-10-7-18-13-23(27(32)34-25(18)14-21)26(31)29-12-11-19-15-30-24-4-2-1-3-22(19)24/h1-10,13-15,30H,11-12,16H2,(H,29,31)
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490n/an/an/an/an/an/an/an/a



Islamic Azad University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured for 2 mins by Lineweaver-Burk plot analysis


Eur J Med Chem 121: 40-46 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.014
BindingDB Entry DOI: 10.7270/Q2XS5XBG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50038390
PNG
(CHEMBL3352904)
Show SMILES COc1ccc(cc1OC)C1c2c(C)[nH]nc2Oc2nc3CCCCc3c(N)c12
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490n/an/an/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by Lineweaver-Burk plot


Eur J Med Chem 89: 296-303 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.049
BindingDB Entry DOI: 10.7270/Q2T72K1Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50020730
PNG
(CHEMBL1469070)
Show SMILES O=C(COc1ccc2ccc(=O)oc2c1)NC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H24N2O4/c26-22(16-28-20-8-6-18-7-9-23(27)29-21(18)14-20)24-19-10-12-25(13-11-19)15-17-4-2-1-3-5-17/h1-9,14,19H,10-13,15-16H2,(H,24,26)
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1.32E+3n/an/an/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine as substrate by Lineweavere-Burk plot


Eur J Med Chem 82: 536-44 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.056
BindingDB Entry DOI: 10.7270/Q27D2WQV
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50595017
PNG
(CHEMBL3606084)
Show SMILES CCCCCCCCCCCCCCCCC(=C)S(=O)(=O)CCC[N+](C)(C)C
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3.50E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114255
BindingDB Entry DOI: 10.7270/Q20G3Q5H
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50406864
PNG
(CHEMBL4161244)
Show SMILES COc1ccc(cc1OC)-c1cc2ccc(OCCCn3cc(CNC(=O)CCCCC4CCSS4)nn3)cc2oc1=O
Show InChI InChI=1S/C31H36N4O6S2/c1-38-27-11-9-21(17-29(27)39-2)26-16-22-8-10-24(18-28(22)41-31(26)37)40-14-5-13-35-20-23(33-34-35)19-32-30(36)7-4-3-6-25-12-15-42-43-25/h8-11,16-18,20,25H,3-7,12-15,19H2,1-2H3,(H,32,36)
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6.91E+3n/an/an/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Non-competitive inhibition of electric eel AChE using varying levels of acetylthiocholine iodide as substrate pretreated for 5 mins followed by subst...


Eur J Med Chem 152: 600-614 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.058
BindingDB Entry DOI: 10.7270/Q2WW7M8B
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50434353
PNG
(CHEMBL2386747 | US9446044, 72)
Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1
Show InChI InChI=1S/C17H11Cl2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)
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n/an/a 0.220n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113949
BindingDB Entry DOI: 10.7270/Q2M90DP7
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1B


(Homo sapiens (Human))
BDBM50434353
PNG
(CHEMBL2386747 | US9446044, 72)
Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1
Show InChI InChI=1S/C17H11Cl2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)
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n/an/a 0.280n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113949
BindingDB Entry DOI: 10.7270/Q2M90DP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50443517
PNG
(CHEMBL3087899)
Show SMILES [O-][N+](=O)c1ccc2oc(=O)c(cc2c1)C(=O)NCCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C24H25N3O5/c28-23(21-15-19-14-20(27(30)31)6-7-22(19)32-24(21)29)25-11-8-17-9-12-26(13-10-17)16-18-4-2-1-3-5-18/h1-7,14-15,17H,8-13,16H2,(H,25,28)
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n/an/a 0.300n/an/an/an/an/an/a



Kerman University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins prior to substrate addition by Ellman's method


Eur J Med Chem 70: 623-30 (2013)


Article DOI: 10.1016/j.ejmech.2013.10.024
BindingDB Entry DOI: 10.7270/Q2GQ7070
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM246383
PNG
(US9446044, 69)
Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(OC)cc4F)c3c2s1
Show InChI InChI=1S/C18H14FN5O2S/c1-25-9-3-4-11(10(19)7-9)23-17-14-12(21-8-22-17)5-6-13-15(14)27-18(24-13)16(20)26-2/h3-8,20H,1-2H3,(H,21,22,23)
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n/an/a 0.360n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113949
BindingDB Entry DOI: 10.7270/Q2M90DP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50052204
PNG
(CHEMBL3318392)
Show SMILES [Cl-].Clc1ccccc1C[n+]1ccc(\C=C2\C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C21H15ClN2O/c22-19-7-3-1-5-16(19)14-24-11-9-15(10-12-24)13-18-17-6-2-4-8-20(17)23-21(18)25/h1-13H,14H2/p+1
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Yazd University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry


Eur J Med Chem 84: 375-81 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.017
BindingDB Entry DOI: 10.7270/Q2H996T1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1B


(Homo sapiens (Human))
BDBM246383
PNG
(US9446044, 69)
Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(OC)cc4F)c3c2s1
Show InChI InChI=1S/C18H14FN5O2S/c1-25-9-3-4-11(10(19)7-9)23-17-14-12(21-8-22-17)5-6-13-15(14)27-18(24-13)16(20)26-2/h3-8,20H,1-2H3,(H,21,22,23)
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Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113949
BindingDB Entry DOI: 10.7270/Q2M90DP7
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50434352
PNG
(CHEMBL2386748 | US9446044, 78)
Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(F)cc4F)c3c2s1
Show InChI InChI=1S/C17H11F2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)
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Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113949
BindingDB Entry DOI: 10.7270/Q2M90DP7
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50434364
PNG
(CHEMBL2386764 | US9446044, 65)
Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(C)cc4)c3c2s1
Show InChI InChI=1S/C18H15N5OS/c1-10-3-5-11(6-4-10)22-17-14-12(20-9-21-17)7-8-13-15(14)25-18(23-13)16(19)24-2/h3-9,19H,1-2H3,(H,20,21,22)
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Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113949
BindingDB Entry DOI: 10.7270/Q2M90DP7
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM246384
PNG
(US9446044, 71)
Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4F)c3c2s1
Show InChI InChI=1S/C17H11ClFN5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)
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Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113949
BindingDB Entry DOI: 10.7270/Q2M90DP7
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1B


(Homo sapiens (Human))
BDBM50434352
PNG
(CHEMBL2386748 | US9446044, 78)
Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(F)cc4F)c3c2s1
Show InChI InChI=1S/C17H11F2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)
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Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113949
BindingDB Entry DOI: 10.7270/Q2M90DP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50052206
PNG
(CHEMBL3318391)
Show SMILES [Cl-].Fc1ccccc1C[n+]1ccc(\C=C2\C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C21H15FN2O/c22-19-7-3-1-5-16(19)14-24-11-9-15(10-12-24)13-18-17-6-2-4-8-20(17)23-21(18)25/h1-13H,14H2/p+1
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n/an/a 1.30n/an/an/an/an/an/a



Yazd University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry


Eur J Med Chem 84: 375-81 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.017
BindingDB Entry DOI: 10.7270/Q2H996T1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50052208
PNG
(CHEMBL3318394)
Show SMILES [Cl-].Brc1ccccc1C[n+]1ccc(\C=C2\C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C21H15BrN2O/c22-19-7-3-1-5-16(19)14-24-11-9-15(10-12-24)13-18-17-6-2-4-8-20(17)23-21(18)25/h1-13H,14H2/p+1
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n/an/a 1.5n/an/an/an/an/an/a



Yazd University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry


Eur J Med Chem 84: 375-81 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.017
BindingDB Entry DOI: 10.7270/Q2H996T1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1B


(Homo sapiens (Human))
BDBM246384
PNG
(US9446044, 71)
Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4F)c3c2s1
Show InChI InChI=1S/C17H11ClFN5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)
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Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113949
BindingDB Entry DOI: 10.7270/Q2M90DP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50443513
PNG
(CHEMBL3087903)
Show SMILES COc1cccc2cc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)c(=O)oc12
Show InChI InChI=1S/C25H28N2O4/c1-30-22-9-5-8-20-16-21(25(29)31-23(20)22)24(28)26-13-10-18-11-14-27(15-12-18)17-19-6-3-2-4-7-19/h2-9,16,18H,10-15,17H2,1H3,(H,26,28)
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Kerman University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins prior to substrate addition by Ellman's method


Eur J Med Chem 70: 623-30 (2013)


Article DOI: 10.1016/j.ejmech.2013.10.024
BindingDB Entry DOI: 10.7270/Q2GQ7070
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50443518
PNG
(CHEMBL3087898)
Show SMILES Brc1ccc2oc(=O)c(cc2c1)C(=O)NCCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C24H25BrN2O3/c25-20-6-7-22-19(14-20)15-21(24(29)30-22)23(28)26-11-8-17-9-12-27(13-10-17)16-18-4-2-1-3-5-18/h1-7,14-15,17H,8-13,16H2,(H,26,28)
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Kerman University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins prior to substrate addition by Ellman's method


Eur J Med Chem 70: 623-30 (2013)


Article DOI: 10.1016/j.ejmech.2013.10.024
BindingDB Entry DOI: 10.7270/Q2GQ7070
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50097456
PNG
(CHEMBL3585822)
Show SMILES NNC(=O)CN1C(Nc2ccccc2C1=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C17H16N4O4/c18-20-15(22)8-21-16(10-5-6-13-14(7-10)25-9-24-13)19-12-4-2-1-3-11(12)17(21)23/h1-7,16,19H,8-9,18H2,(H,20,22)
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Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113949
BindingDB Entry DOI: 10.7270/Q2M90DP7
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1B


(Homo sapiens (Human))
BDBM50434364
PNG
(CHEMBL2386764 | US9446044, 65)
Show SMILES COC(=N)c1nc2ccc3ncnc(Nc4ccc(C)cc4)c3c2s1
Show InChI InChI=1S/C18H15N5OS/c1-10-3-5-11(6-4-10)22-17-14-12(20-9-21-17)7-8-13-15(14)25-18(23-13)16(19)24-2/h3-9,19H,1-2H3,(H,20,21,22)
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Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113949
BindingDB Entry DOI: 10.7270/Q2M90DP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50052210
PNG
(CHEMBL3318398)
Show SMILES [Cl-].Fc1cccc(Cl)c1C[n+]1ccc(\C=C2\C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C21H14ClFN2O/c22-18-5-3-6-19(23)17(18)13-25-10-8-14(9-11-25)12-16-15-4-1-2-7-20(15)24-21(16)26/h1-12H,13H2/p+1
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n/an/a 4.10n/an/an/an/an/an/a



Yazd University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry


Eur J Med Chem 84: 375-81 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.017
BindingDB Entry DOI: 10.7270/Q2H996T1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50073207
PNG
(CHEMBL3408398)
Show SMILES [Br-].Cc1cc(C)cc(C[n+]2ccc(cc2)-c2cc3ccccc3o2)c1
Show InChI InChI=1S/C22H20NO.BrH/c1-16-11-17(2)13-18(12-16)15-23-9-7-19(8-10-23)22-14-20-5-3-4-6-21(20)24-22;/h3-14H,15H2,1-2H3;1H/q+1;/p-1
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n/an/a 4.10n/an/an/an/an/an/a



Islamic Azad University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine substrate by Ellman's reagent based method


Eur J Med Chem 93: 196-201 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.009
BindingDB Entry DOI: 10.7270/Q2CF9RTS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50052212
PNG
(CHEMBL3318400)
Show SMILES [Br-].Clc1cccc(C[n+]2ccc(\C=C3\C(=O)Nc4ccccc34)cc2)c1
Show InChI InChI=1S/C21H15ClN2O/c22-17-5-3-4-16(12-17)14-24-10-8-15(9-11-24)13-19-18-6-1-2-7-20(18)23-21(19)25/h1-13H,14H2/p+1
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n/an/a 4.90n/an/an/an/an/an/a



Yazd University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry


Eur J Med Chem 84: 375-81 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.017
BindingDB Entry DOI: 10.7270/Q2H996T1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50073217
PNG
(CHEMBL3408242)
Show SMILES [Br-].[O-][N+](=O)c1ccccc1C[n+]1ccc(cc1)-c1cc2ccccc2o1
Show InChI InChI=1S/C20H15N2O3/c23-22(24)18-7-3-1-6-17(18)14-21-11-9-15(10-12-21)20-13-16-5-2-4-8-19(16)25-20/h1-13H,14H2/q+1
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n/an/a 4.90n/an/an/an/an/an/a



Islamic Azad University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine substrate by Ellman's reagent based method


Eur J Med Chem 93: 196-201 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.009
BindingDB Entry DOI: 10.7270/Q2CF9RTS
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50204847
PNG
(CHEMBL3895802)
Show SMILES Nc1c2CCCCc2nc2Oc3c(C(c4ccccc4)c12)c(nn3-c1ccccc1)-c1ccco1
Show InChI InChI=1S/C29H24N4O2/c30-26-20-14-7-8-15-21(20)31-28-24(26)23(18-10-3-1-4-11-18)25-27(22-16-9-17-34-22)32-33(29(25)35-28)19-12-5-2-6-13-19/h1-6,9-13,16-17,23H,7-8,14-15H2,(H2,30,31)
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n/an/a 5n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured for 1 ...


Eur J Med Chem 123: 298-308 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.043
BindingDB Entry DOI: 10.7270/Q2V40X55
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50443515
PNG
(CHEMBL3087901)
Show SMILES COc1ccc2cc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)c(=O)oc2c1
Show InChI InChI=1S/C25H28N2O4/c1-30-21-8-7-20-15-22(25(29)31-23(20)16-21)24(28)26-12-9-18-10-13-27(14-11-18)17-19-5-3-2-4-6-19/h2-8,15-16,18H,9-14,17H2,1H3,(H,26,28)
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n/an/a 5n/an/an/an/an/an/a



Kerman University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 15 mins prior to substrate addition by Ellman's method


Eur J Med Chem 70: 623-30 (2013)


Article DOI: 10.1016/j.ejmech.2013.10.024
BindingDB Entry DOI: 10.7270/Q2GQ7070
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50052214
PNG
(CHEMBL3318402)
Show SMILES [Cl-].Cc1cccc(C[n+]2ccc(\C=C3\C(=O)Nc4ccccc34)cc2)c1
Show InChI InChI=1S/C22H18N2O.ClH/c1-16-5-4-6-18(13-16)15-24-11-9-17(10-12-24)14-20-19-7-2-3-8-21(19)23-22(20)25;/h2-14H,15H2,1H3;1H
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n/an/a 5.20n/an/an/an/an/an/a



Yazd University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry


Eur J Med Chem 84: 375-81 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.017
BindingDB Entry DOI: 10.7270/Q2H996T1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50594712
PNG
(CHEMBL5181664)
Show SMILES C(COc1ccc2N=C3N(CCc4ccccc34)Cc2c1)CN1CCCCC1 |c:7|
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Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113949
BindingDB Entry DOI: 10.7270/Q2M90DP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50073208
PNG
(CHEMBL3408397)
Show SMILES [Br-].[O-][N+](=O)c1ccc(C[n+]2ccc(cc2)-c2cc3ccccc3o2)cc1
Show InChI InChI=1S/C20H15N2O3.BrH/c23-22(24)18-7-5-15(6-8-18)14-21-11-9-16(10-12-21)20-13-17-3-1-2-4-19(17)25-20;/h1-13H,14H2;1H/q+1;/p-1
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n/an/a 5.80n/an/an/an/an/an/a



Islamic Azad University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine substrate by Ellman's reagent based method


Eur J Med Chem 93: 196-201 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.009
BindingDB Entry DOI: 10.7270/Q2CF9RTS
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50204842
PNG
(CHEMBL3927698)
Show SMILES CCCc1n[nH]c2Oc3nc4CCCCc4c(N)c3C(c12)c1ccc(OC)cc1
Show InChI InChI=1S/C23H26N4O2/c1-3-6-17-19-18(13-9-11-14(28-2)12-10-13)20-21(24)15-7-4-5-8-16(15)25-22(20)29-23(19)27-26-17/h9-12,18H,3-8H2,1-2H3,(H2,24,25)(H,26,27)
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n/an/a 6n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured for 1 ...


Eur J Med Chem 123: 298-308 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.043
BindingDB Entry DOI: 10.7270/Q2V40X55
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50052215
PNG
(CHEMBL3318403)
Show SMILES [Cl-].COc1cccc(C[n+]2ccc(\C=C3\C(=O)Nc4ccccc34)cc2)c1
Show InChI InChI=1S/C22H18N2O2.ClH/c1-26-18-6-4-5-17(13-18)15-24-11-9-16(10-12-24)14-20-19-7-2-3-8-21(19)23-22(20)25;/h2-14H,15H2,1H3;1H
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n/an/a 6.60n/an/an/an/an/an/a



Yazd University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry


Eur J Med Chem 84: 375-81 (2014)


Article DOI: 10.1016/j.ejmech.2014.01.017
BindingDB Entry DOI: 10.7270/Q2H996T1
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50594714
PNG
(CHEMBL5208725)
Show SMILES C(COc1ccc2N=C3CCCCN3Cc2c1)CN1CCCCC1 |t:7|
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n/an/a 6.60n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113949
BindingDB Entry DOI: 10.7270/Q2M90DP7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50073220
PNG
(CHEMBL3408241)
Show SMILES [Br-].Cc1ccccc1C[n+]1ccc(cc1)-c1cc2ccccc2o1
Show InChI InChI=1S/C21H18NO/c1-16-6-2-3-8-19(16)15-22-12-10-17(11-13-22)21-14-18-7-4-5-9-20(18)23-21/h2-14H,15H2,1H3/q+1
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n/an/a 6.80n/an/an/an/an/an/a



Islamic Azad University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine substrate by Ellman's reagent based method


Eur J Med Chem 93: 196-201 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.009
BindingDB Entry DOI: 10.7270/Q2CF9RTS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50594711
PNG
(CHEMBL5208529)
Show SMILES C(COc1ccc2N=C3N(Cc4ccccc34)Cc2c1)CN1CCCCC1 |c:7|
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n/an/a 6.90n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113949
BindingDB Entry DOI: 10.7270/Q2M90DP7
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50204851
PNG
(CHEMBL3947445)
Show SMILES COc1ccc(cc1)C1c2c(Oc3cc4CCCCc4c(N)c13)[nH]nc2-c1ccccc1
Show InChI InChI=1S/C27H25N3O2/c1-31-19-13-11-16(12-14-19)22-23-21(15-18-9-5-6-10-20(18)25(23)28)32-27-24(22)26(29-30-27)17-7-3-2-4-8-17/h2-4,7-8,11-15,22H,5-6,9-10,28H2,1H3,(H,29,30)
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n/an/a 7n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured for 1 ...


Eur J Med Chem 123: 298-308 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.043
BindingDB Entry DOI: 10.7270/Q2V40X55
More data for this
Ligand-Target Pair
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