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Compile Data Set for Download or QSAR

Found 223 hits with Last Name = 'islam' and Initial = 'r'   
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))
BDBM50124895
PNG
(CHEMBL3623568)
Show SMILES CC(=O)C(F)(F)CCC(C)(C)C
Show InChI InChI=1S/C9H16F2O/c1-7(12)9(10,11)6-5-8(2,3)4/h5-6H2,1-4H3
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1.60n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Anopheles gambiae)
BDBM50124879
PNG
(CHEMBL3623551)
Show SMILES CCC(CC)n1cc(cn1)C(=O)C(F)(F)F
Show InChI InChI=1S/C10H13F3N2O/c1-3-8(4-2)15-6-7(5-14-15)9(16)10(11,12)13/h5-6,8H,3-4H2,1-2H3
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n/an/a 0.680n/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Anopheles gambiae)
BDBM50124872
PNG
(CHEMBL3623558)
Show SMILES CCC(CC)n1cc(cn1)C(=O)C(F)F
Show InChI InChI=1S/C10H14F2N2O/c1-3-8(4-2)14-6-7(5-13-14)9(15)10(11)12/h5-6,8,10H,3-4H2,1-2H3
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n/an/a 1n/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Anopheles gambiae)
BDBM50124872
PNG
(CHEMBL3623558)
Show SMILES CCC(CC)n1cc(cn1)C(=O)C(F)F
Show InChI InChI=1S/C10H14F2N2O/c1-3-8(4-2)14-6-7(5-13-14)9(15)10(11)12/h5-6,8,10H,3-4H2,1-2H3
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n/an/a 1.20n/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Anopheles gambiae)
BDBM50124878
PNG
(CHEMBL3623552)
Show SMILES FC(F)(F)C(=O)c1cnn(c1)C1CCCC1
Show InChI InChI=1S/C10H11F3N2O/c11-10(12,13)9(16)7-5-14-15(6-7)8-3-1-2-4-8/h5-6,8H,1-4H2
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n/an/a 1.5n/an/an/an/an/an/a



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Curated by ChEMBL


Assay Description
Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Anopheles gambiae)
BDBM50124880
PNG
(CHEMBL3623550)
Show SMILES CCCC(C)n1cc(cn1)C(=O)C(F)(F)F
Show InChI InChI=1S/C10H13F3N2O/c1-3-4-7(2)15-6-8(5-14-15)9(16)10(11,12)13/h5-7H,3-4H2,1-2H3
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n/an/a 2.10n/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50124879
PNG
(CHEMBL3623551)
Show SMILES CCC(CC)n1cc(cn1)C(=O)C(F)(F)F
Show InChI InChI=1S/C10H13F3N2O/c1-3-8(4-2)15-6-7(5-14-15)9(16)10(11,12)13/h5-6,8H,3-4H2,1-2H3
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n/an/a 2.30n/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE after 60 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Anopheles gambiae)
BDBM50124881
PNG
(CHEMBL3623549)
Show SMILES CCC(C)n1cc(cn1)C(=O)C(F)(F)F
Show InChI InChI=1S/C9H11F3N2O/c1-3-6(2)14-5-7(4-13-14)8(15)9(10,11)12/h4-6H,3H2,1-2H3
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n/an/a 2.30n/an/an/an/an/an/a



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Curated by ChEMBL


Assay Description
Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Anopheles gambiae)
BDBM50124881
PNG
(CHEMBL3623549)
Show SMILES CCC(C)n1cc(cn1)C(=O)C(F)(F)F
Show InChI InChI=1S/C9H11F3N2O/c1-3-6(2)14-5-7(4-13-14)8(15)9(10,11)12/h4-6H,3H2,1-2H3
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n/an/a 2.5n/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Anopheles gambiae)
BDBM50124879
PNG
(CHEMBL3623551)
Show SMILES CCC(CC)n1cc(cn1)C(=O)C(F)(F)F
Show InChI InChI=1S/C10H13F3N2O/c1-3-8(4-2)15-6-7(5-14-15)9(16)10(11,12)13/h5-6,8H,3-4H2,1-2H3
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n/an/a 2.80n/an/an/an/an/an/a



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Curated by ChEMBL


Assay Description
Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Anopheles gambiae)
BDBM50124878
PNG
(CHEMBL3623552)
Show SMILES FC(F)(F)C(=O)c1cnn(c1)C1CCCC1
Show InChI InChI=1S/C10H11F3N2O/c11-10(12,13)9(16)7-5-14-15(6-7)8-3-1-2-4-8/h5-6,8H,1-4H2
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n/an/a 2.90n/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Anopheles gambiae)
BDBM50124880
PNG
(CHEMBL3623550)
Show SMILES CCCC(C)n1cc(cn1)C(=O)C(F)(F)F
Show InChI InChI=1S/C10H13F3N2O/c1-3-4-7(2)15-6-8(5-14-15)9(16)10(11,12)13/h5-7H,3-4H2,1-2H3
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n/an/a 3.70n/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50124879
PNG
(CHEMBL3623551)
Show SMILES CCC(CC)n1cc(cn1)C(=O)C(F)(F)F
Show InChI InChI=1S/C10H13F3N2O/c1-3-8(4-2)15-6-7(5-14-15)9(16)10(11,12)13/h5-6,8H,3-4H2,1-2H3
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n/an/a 3.80n/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE after 10 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50281126
PNG
(1-(3-tert-Butyl-phenyl)-2,2,2-trifluoro-ethanone |...)
Show SMILES CC(C)(C)c1cccc(c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C12H13F3O/c1-11(2,3)9-6-4-5-8(7-9)10(16)12(13,14)15/h4-7H,1-3H3
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Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE after 60 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50124878
PNG
(CHEMBL3623552)
Show SMILES FC(F)(F)C(=O)c1cnn(c1)C1CCCC1
Show InChI InChI=1S/C10H11F3N2O/c11-10(12,13)9(16)7-5-14-15(6-7)8-3-1-2-4-8/h5-6,8H,1-4H2
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n/an/a 5.20n/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE after 10 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50124876
PNG
(CHEMBL3623554)
Show SMILES CC(C)(C)c1cccc(c1)C(=O)C(F)F
Show InChI InChI=1S/C12H14F2O/c1-12(2,3)9-6-4-5-8(7-9)10(15)11(13)14/h4-7,11H,1-3H3
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Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE after 10 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50124878
PNG
(CHEMBL3623552)
Show SMILES FC(F)(F)C(=O)c1cnn(c1)C1CCCC1
Show InChI InChI=1S/C10H11F3N2O/c11-10(12,13)9(16)7-5-14-15(6-7)8-3-1-2-4-8/h5-6,8H,1-4H2
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Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE after 60 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50124881
PNG
(CHEMBL3623549)
Show SMILES CCC(C)n1cc(cn1)C(=O)C(F)(F)F
Show InChI InChI=1S/C9H11F3N2O/c1-3-6(2)14-5-7(4-13-14)8(15)9(10,11)12/h4-6H,3H2,1-2H3
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Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE after 10 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50124880
PNG
(CHEMBL3623550)
Show SMILES CCCC(C)n1cc(cn1)C(=O)C(F)(F)F
Show InChI InChI=1S/C10H13F3N2O/c1-3-4-7(2)15-6-8(5-14-15)9(16)10(11,12)13/h5-7H,3-4H2,1-2H3
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Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE after 10 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50124880
PNG
(CHEMBL3623550)
Show SMILES CCCC(C)n1cc(cn1)C(=O)C(F)(F)F
Show InChI InChI=1S/C10H13F3N2O/c1-3-4-7(2)15-6-8(5-14-15)9(16)10(11,12)13/h5-7H,3-4H2,1-2H3
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Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE after 60 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50124876
PNG
(CHEMBL3623554)
Show SMILES CC(C)(C)c1cccc(c1)C(=O)C(F)F
Show InChI InChI=1S/C12H14F2O/c1-12(2,3)9-6-4-5-8(7-9)10(15)11(13)14/h4-7,11H,1-3H3
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Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE after 60 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50124881
PNG
(CHEMBL3623549)
Show SMILES CCC(C)n1cc(cn1)C(=O)C(F)(F)F
Show InChI InChI=1S/C9H11F3N2O/c1-3-6(2)14-5-7(4-13-14)8(15)9(10,11)12/h4-6H,3H2,1-2H3
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Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE after 60 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Anopheles gambiae)
BDBM50124876
PNG
(CHEMBL3623554)
Show SMILES CC(C)(C)c1cccc(c1)C(=O)C(F)F
Show InChI InChI=1S/C12H14F2O/c1-12(2,3)9-6-4-5-8(7-9)10(15)11(13)14/h4-7,11H,1-3H3
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n/an/a 9.10n/an/an/an/an/an/a



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Curated by ChEMBL


Assay Description
Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Anopheles gambiae)
BDBM50124876
PNG
(CHEMBL3623554)
Show SMILES CC(C)(C)c1cccc(c1)C(=O)C(F)F
Show InChI InChI=1S/C12H14F2O/c1-12(2,3)9-6-4-5-8(7-9)10(15)11(13)14/h4-7,11H,1-3H3
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n/an/a 9.80n/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50281126
PNG
(1-(3-tert-Butyl-phenyl)-2,2,2-trifluoro-ethanone |...)
Show SMILES CC(C)(C)c1cccc(c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C12H13F3O/c1-11(2,3)9-6-4-5-8(7-9)10(16)12(13,14)15/h4-7H,1-3H3
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Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE after 10 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Anopheles gambiae)
BDBM50281126
PNG
(1-(3-tert-Butyl-phenyl)-2,2,2-trifluoro-ethanone |...)
Show SMILES CC(C)(C)c1cccc(c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C12H13F3O/c1-11(2,3)9-6-4-5-8(7-9)10(16)12(13,14)15/h4-7H,1-3H3
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Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Anopheles gambiae)
BDBM50124873
PNG
(CHEMBL3623557)
Show SMILES CCCC(C)n1cc(cn1)C(=O)C(F)F
Show InChI InChI=1S/C10H14F2N2O/c1-3-4-7(2)14-6-8(5-13-14)9(15)10(11)12/h5-7,10H,3-4H2,1-2H3
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n/an/a 23n/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 2


(Homo sapiens (Human))
BDBM50138590
PNG
(2-(7-Hydroxy-3,4-dihydro-1H-isoquinolin-2-ylmethyl...)
Show SMILES Oc1ccc2CCN(Cc3ccccc3C(=O)NCC\C=C\c3ccccc3)Cc2c1
Show InChI InChI=1S/C27H28N2O2/c30-25-14-13-22-15-17-29(20-24(22)18-25)19-23-11-4-5-12-26(23)27(31)28-16-7-6-10-21-8-2-1-3-9-21/h1-6,8-14,18,30H,7,15-17,19-20H2,(H,28,31)/b10-6+
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Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line


Bioorg Med Chem Lett 14: 545-8 (2003)


BindingDB Entry DOI: 10.7270/Q2M9083Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Anopheles gambiae)
BDBM50124874
PNG
(CHEMBL3623556)
Show SMILES CCC(C)n1cc(cn1)C(=O)C(F)F
Show InChI InChI=1S/C9H12F2N2O/c1-3-6(2)13-5-7(4-12-13)8(14)9(10)11/h4-6,9H,3H2,1-2H3
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Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Anopheles gambiae)
BDBM50124874
PNG
(CHEMBL3623556)
Show SMILES CCC(C)n1cc(cn1)C(=O)C(F)F
Show InChI InChI=1S/C9H12F2N2O/c1-3-6(2)13-5-7(4-12-13)8(14)9(10)11/h4-6,9H,3H2,1-2H3
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Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50124872
PNG
(CHEMBL3623558)
Show SMILES CCC(CC)n1cc(cn1)C(=O)C(F)F
Show InChI InChI=1S/C10H14F2N2O/c1-3-8(4-2)14-6-7(5-13-14)9(15)10(11)12/h5-6,8,10H,3-4H2,1-2H3
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Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE after 10 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Anopheles gambiae)
BDBM50124873
PNG
(CHEMBL3623557)
Show SMILES CCCC(C)n1cc(cn1)C(=O)C(F)F
Show InChI InChI=1S/C10H14F2N2O/c1-3-4-7(2)14-6-8(5-13-14)9(15)10(11)12/h5-7,10H,3-4H2,1-2H3
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Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 2


(Homo sapiens (Human))
BDBM50138578
PNG
(2-(7-Hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2...)
Show SMILES CC1N(Cc2ccccc2C(=O)NCC\C=C\c2ccccc2)CCc2ccc(O)cc12
Show InChI InChI=1S/C28H30N2O2/c1-21-27-19-25(31)15-14-23(27)16-18-30(21)20-24-12-5-6-13-26(24)28(32)29-17-8-7-11-22-9-3-2-4-10-22/h2-7,9-15,19,21,31H,8,16-18,20H2,1H3,(H,29,32)/b11-7+
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Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line


Bioorg Med Chem Lett 14: 545-8 (2003)


BindingDB Entry DOI: 10.7270/Q2M9083Z
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 2


(Homo sapiens (Human))
BDBM50138594
PNG
(2-(5-Hydroxy-1,3-dihydro-isoindol-2-ylmethyl)-N-(4...)
Show SMILES Oc1ccc2CN(Cc3ccccc3C(=O)NCC\C=C\c3ccccc3)Cc2c1
Show InChI InChI=1S/C26H26N2O2/c29-24-14-13-21-17-28(19-23(21)16-24)18-22-11-4-5-12-25(22)26(30)27-15-7-6-10-20-8-2-1-3-9-20/h1-6,8-14,16,29H,7,15,17-19H2,(H,27,30)/b10-6+
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Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line


Bioorg Med Chem Lett 14: 545-8 (2003)


BindingDB Entry DOI: 10.7270/Q2M9083Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50124872
PNG
(CHEMBL3623558)
Show SMILES CCC(CC)n1cc(cn1)C(=O)C(F)F
Show InChI InChI=1S/C10H14F2N2O/c1-3-8(4-2)14-6-7(5-13-14)9(15)10(11)12/h5-6,8,10H,3-4H2,1-2H3
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n/an/a 35n/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE after 60 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 2


(Homo sapiens (Human))
BDBM50138558
PNG
(2-[(6-Hydroxy-1,2,3,4-tetrahydro-naphthalen-2-ylam...)
Show SMILES Oc1ccc2CC(CCc2c1)NCc1ccccc1C(=O)NCC\C=C\c1ccccc1
Show InChI InChI=1S/C28H30N2O2/c31-26-16-14-22-18-25(15-13-23(22)19-26)30-20-24-11-4-5-12-27(24)28(32)29-17-7-6-10-21-8-2-1-3-9-21/h1-6,8-12,14,16,19,25,30-31H,7,13,15,17-18,20H2,(H,29,32)/b10-6+
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n/an/a 43n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line


Bioorg Med Chem Lett 14: 545-8 (2003)


BindingDB Entry DOI: 10.7270/Q2M9083Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Anopheles gambiae)
BDBM50064617
PNG
(CHEBI:34938 | Propoxur)
Show SMILES CNC(=O)Oc1ccccc1OC(C)C
Show InChI InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)
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Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Anopheles gambiae)
BDBM50281126
PNG
(1-(3-tert-Butyl-phenyl)-2,2,2-trifluoro-ethanone |...)
Show SMILES CC(C)(C)c1cccc(c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C12H13F3O/c1-11(2,3)9-6-4-5-8(7-9)10(16)12(13,14)15/h4-7H,1-3H3
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n/an/a 53n/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 2


(Homo sapiens (Human))
BDBM50138584
PNG
(2-{[2-(4-Hydroxy-phenyl)-ethylamino]-methyl}-N-((E...)
Show SMILES Oc1ccc(CCNCc2ccccc2C(=O)NCC\C=C\c2ccccc2)cc1
Show InChI InChI=1S/C26H28N2O2/c29-24-15-13-22(14-16-24)17-19-27-20-23-11-4-5-12-25(23)26(30)28-18-7-6-10-21-8-2-1-3-9-21/h1-6,8-16,27,29H,7,17-20H2,(H,28,30)/b10-6+
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Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line


Bioorg Med Chem Lett 14: 545-8 (2003)


BindingDB Entry DOI: 10.7270/Q2M9083Z
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 2


(Homo sapiens (Human))
BDBM50138559
PNG
(2-(7-Hydroxy-1,2,4,5-tetrahydro-benzo[d]azepin-3-y...)
Show SMILES Oc1ccc2CCN(Cc3ccccc3C(=O)NCC\C=C\c3ccccc3)CCc2c1
Show InChI InChI=1S/C28H30N2O2/c31-26-14-13-23-15-18-30(19-16-24(23)20-26)21-25-11-4-5-12-27(25)28(32)29-17-7-6-10-22-8-2-1-3-9-22/h1-6,8-14,20,31H,7,15-19,21H2,(H,29,32)/b10-6+
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n/an/a 58n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line


Bioorg Med Chem Lett 14: 545-8 (2003)


BindingDB Entry DOI: 10.7270/Q2M9083Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Anopheles gambiae)
BDBM50286926
PNG
(2,2-Dichloroethenyl dimethyl phosphate | CHEMBL167...)
Show SMILES [#6]-[#8]P(=O)([#8]-[#6])[#8]\[#6]=[#6](/Cl)Cl
Show InChI InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3
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n/an/a 60n/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 2


(Homo sapiens (Human))
BDBM50138556
PNG
(2-(7-Hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-2...)
Show SMILES CC1Cc2ccc(O)cc2CN1Cc1ccccc1C(=O)NCC\C=C\c1ccccc1
Show InChI InChI=1S/C28H30N2O2/c1-21-17-23-14-15-26(31)18-25(23)20-30(21)19-24-12-5-6-13-27(24)28(32)29-16-8-7-11-22-9-3-2-4-10-22/h2-7,9-15,18,21,31H,8,16-17,19-20H2,1H3,(H,29,32)/b11-7+
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Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line


Bioorg Med Chem Lett 14: 545-8 (2003)


BindingDB Entry DOI: 10.7270/Q2M9083Z
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 2


(Homo sapiens (Human))
BDBM50138565
PNG
(CHEMBL348200 | N-[4-(4-Chloro-phenyl)-butyl]-2-{[2...)
Show SMILES Oc1ccc(CCNCc2ccccc2C(=O)NCCCCc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C26H29ClN2O2/c27-23-12-8-20(9-13-23)5-3-4-17-29-26(31)25-7-2-1-6-22(25)19-28-18-16-21-10-14-24(30)15-11-21/h1-2,6-15,28,30H,3-5,16-19H2,(H,29,31)
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Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line


Bioorg Med Chem Lett 14: 545-8 (2003)


BindingDB Entry DOI: 10.7270/Q2M9083Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50124882
PNG
(CHEMBL3623548)
Show SMILES CC(C)n1cc(cn1)C(=O)C(F)(F)F
Show InChI InChI=1S/C8H9F3N2O/c1-5(2)13-4-6(3-12-13)7(14)8(9,10)11/h3-5H,1-2H3
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Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE after 10 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 2


(Homo sapiens (Human))
BDBM50138555
PNG
(2-[(6-Hydroxy-1,2,3,4-tetrahydro-naphthalen-2-ylam...)
Show SMILES Oc1ccc2CC(CCc2c1)NCc1ccccc1C(=O)NCCCCc1ccccc1
Show InChI InChI=1S/C28H32N2O2/c31-26-16-14-22-18-25(15-13-23(22)19-26)30-20-24-11-4-5-12-27(24)28(32)29-17-7-6-10-21-8-2-1-3-9-21/h1-5,8-9,11-12,14,16,19,25,30-31H,6-7,10,13,15,17-18,20H2,(H,29,32)
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n/an/a 81n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line


Bioorg Med Chem Lett 14: 545-8 (2003)


BindingDB Entry DOI: 10.7270/Q2M9083Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50124874
PNG
(CHEMBL3623556)
Show SMILES CCC(C)n1cc(cn1)C(=O)C(F)F
Show InChI InChI=1S/C9H12F2N2O/c1-3-6(2)13-5-7(4-12-13)8(14)9(10)11/h4-6,9H,3H2,1-2H3
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MMDB

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n/an/a 86n/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE after 60 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 2


(Homo sapiens (Human))
BDBM50138561
PNG
(2-{[2-(4-Hydroxy-phenyl)-ethylamino]-methyl}-N-(4-...)
Show SMILES Cc1ccc(CCCCNC(=O)c2ccccc2CNCCc2ccc(O)cc2)cc1
Show InChI InChI=1S/C27H32N2O2/c1-21-9-11-22(12-10-21)6-4-5-18-29-27(31)26-8-3-2-7-24(26)20-28-19-17-23-13-15-25(30)16-14-23/h2-3,7-16,28,30H,4-6,17-20H2,1H3,(H,29,31)
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n/an/a 86n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line


Bioorg Med Chem Lett 14: 545-8 (2003)


BindingDB Entry DOI: 10.7270/Q2M9083Z
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 2


(Homo sapiens (Human))
BDBM50138569
PNG
(2-(7-Hydroxy-3,4-dihydro-1H-isoquinolin-2-ylmethyl...)
Show SMILES Oc1ccc2CCN(Cc3ccccc3C(=O)NCCCCc3ccccc3)Cc2c1
Show InChI InChI=1S/C27H30N2O2/c30-25-14-13-22-15-17-29(20-24(22)18-25)19-23-11-4-5-12-26(23)27(31)28-16-7-6-10-21-8-2-1-3-9-21/h1-5,8-9,11-14,18,30H,6-7,10,15-17,19-20H2,(H,28,31)
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n/an/a 89n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line


Bioorg Med Chem Lett 14: 545-8 (2003)


BindingDB Entry DOI: 10.7270/Q2M9083Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50124883
PNG
(CHEMBL3137700)
Show SMILES C[Si](C)(C)c1cccc(c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C11H13F3OSi/c1-16(2,3)9-6-4-5-8(7-9)10(15)11(12,13)14/h4-7H,1-3H3
PDB
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n/an/a 93n/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE after 60 mins by Ellman assay


Bioorg Med Chem Lett 25: 4405-11 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.019
BindingDB Entry DOI: 10.7270/Q2Z60QV8
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 2


(Homo sapiens (Human))
BDBM50138572
PNG
(CHEMBL153410 | N-[4-(3-Chloro-phenyl)-butyl]-2-{[2...)
Show SMILES Oc1ccc(CCNCc2ccccc2C(=O)NCCCCc2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H29ClN2O2/c27-23-9-5-7-21(18-23)6-3-4-16-29-26(31)25-10-2-1-8-22(25)19-28-17-15-20-11-13-24(30)14-12-20/h1-2,5,7-14,18,28,30H,3-4,6,15-17,19H2,(H,29,31)
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PubMed
n/an/a 99n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line


Bioorg Med Chem Lett 14: 545-8 (2003)


BindingDB Entry DOI: 10.7270/Q2M9083Z
More data for this
Ligand-Target Pair
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