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PubMed code 11551771

Compile data set for download or QSAR
Found 16 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50104660
PNG
(CHEMBL90820 | Naphthalene-2-sulfonic acid [3-(6-ch...)
Show SMILES COc1ccc2nc3cc(Cl)ccc3c(NCCCNS(=O)(=O)c3ccc4ccccc4c3)c2c1
Show InChI InChI=1S/C27H24ClN3O3S/c1-34-21-9-12-25-24(17-21)27(23-11-8-20(28)16-26(23)31-25)29-13-4-14-30-35(32,33)22-10-7-18-5-2-3-6-19(18)15-22/h2-3,5-12,15-17,30H,4,13-14H2,1H3,(H,29,31)
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n/an/a 3.30E+3n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against trypanothione reductase was determined

Bioorg Med Chem Lett 11: 2655-7 (2001)


BindingDB Entry DOI: 10.7270/Q2154G90
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50104665
PNG
(CHEMBL89368 | Naphthalene-2-sulfonic acid [4-(6-ch...)
Show SMILES COc1ccc2nc3cc(Cl)ccc3c(NCCCCNS(=O)(=O)c3ccc4ccccc4c3)c2c1
Show InChI InChI=1S/C28H26ClN3O3S/c1-35-22-10-13-26-25(18-22)28(24-12-9-21(29)17-27(24)32-26)30-14-4-5-15-31-36(33,34)23-11-8-19-6-2-3-7-20(19)16-23/h2-3,6-13,16-18,31H,4-5,14-15H2,1H3,(H,30,32)
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against trypanothione reductase was determined

Bioorg Med Chem Lett 11: 2655-7 (2001)


BindingDB Entry DOI: 10.7270/Q2154G90
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50104661
PNG
(CHEMBL92155 | Naphthalene-2-sulfonic acid [2-(6-ch...)
Show SMILES COc1ccc2nc3cc(Cl)ccc3c(NCCNS(=O)(=O)c3ccc4ccccc4c3)c2c1
Show InChI InChI=1S/C26H22ClN3O3S/c1-33-20-8-11-24-23(16-20)26(22-10-7-19(27)15-25(22)30-24)28-12-13-29-34(31,32)21-9-6-17-4-2-3-5-18(17)14-21/h2-11,14-16,29H,12-13H2,1H3,(H,28,30)
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n/an/a 5.90E+3n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against trypanothione reductase was determined

Bioorg Med Chem Lett 11: 2655-7 (2001)


BindingDB Entry DOI: 10.7270/Q2154G90
More data for this
Ligand-Target Pair
Glutathione reductase, mitochondrial


(Homo sapiens (Human))		BDBM50104661
PNG
(CHEMBL92155 | Naphthalene-2-sulfonic acid [2-(6-ch...)
Show SMILES COc1ccc2nc3cc(Cl)ccc3c(NCCNS(=O)(=O)c3ccc4ccccc4c3)c2c1
Show InChI InChI=1S/C26H22ClN3O3S/c1-33-20-8-11-24-23(16-20)26(22-10-7-19(27)15-25(22)30-24)28-12-13-29-34(31,32)21-9-6-17-4-2-3-5-18(17)14-21/h2-11,14-16,29H,12-13H2,1H3,(H,28,30)
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n/an/a 9.90E+3n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against human Glutathione reductase was determined

Bioorg Med Chem Lett 11: 2655-7 (2001)


BindingDB Entry DOI: 10.7270/Q2154G90
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50104664
PNG
(1-Benzyl-3-[6-(6-chloro-2-methoxy-acridin-9-ylamin...)
Show SMILES COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCNC(=O)NCc3ccccc3)c2c1
Show InChI InChI=1S/C28H31ClN4O2/c1-35-22-12-14-25-24(18-22)27(23-13-11-21(29)17-26(23)33-25)30-15-7-2-3-8-16-31-28(34)32-19-20-9-5-4-6-10-20/h4-6,9-14,17-18H,2-3,7-8,15-16,19H2,1H3,(H,30,33)(H2,31,32,34)
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n/an/a 1.14E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against trypanothione reductase was determined

Bioorg Med Chem Lett 11: 2655-7 (2001)


BindingDB Entry DOI: 10.7270/Q2154G90
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50104666
PNG
(1-Benzyl-3-[3-(6-chloro-2-methoxy-acridin-9-ylamin...)
Show SMILES COc1ccc2nc3cc(Cl)ccc3c(NCCCNC(=O)NCc3ccccc3)c2c1
Show InChI InChI=1S/C25H25ClN4O2/c1-32-19-9-11-22-21(15-19)24(20-10-8-18(26)14-23(20)30-22)27-12-5-13-28-25(31)29-16-17-6-3-2-4-7-17/h2-4,6-11,14-15H,5,12-13,16H2,1H3,(H,27,30)(H2,28,29,31)
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n/an/a 1.31E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against trypanothione reductase was determined

Bioorg Med Chem Lett 11: 2655-7 (2001)


BindingDB Entry DOI: 10.7270/Q2154G90
More data for this
Ligand-Target Pair
Glutathione reductase, mitochondrial


(Homo sapiens (Human))		BDBM50104665
PNG
(CHEMBL89368 | Naphthalene-2-sulfonic acid [4-(6-ch...)
Show SMILES COc1ccc2nc3cc(Cl)ccc3c(NCCCCNS(=O)(=O)c3ccc4ccccc4c3)c2c1
Show InChI InChI=1S/C28H26ClN3O3S/c1-35-22-10-13-26-25(18-22)28(24-12-9-21(29)17-27(24)32-26)30-14-4-5-15-31-36(33,34)23-11-8-19-6-2-3-7-20(19)16-23/h2-3,6-13,16-18,31H,4-5,14-15H2,1H3,(H,30,32)
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n/an/a 1.39E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against human Glutathione reductase was determined

Bioorg Med Chem Lett 11: 2655-7 (2001)


BindingDB Entry DOI: 10.7270/Q2154G90
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50104662
PNG
(1-Benzyl-3-[4-(6-chloro-2-methoxy-acridin-9-ylamin...)
Show SMILES COc1ccc2nc3cc(Cl)ccc3c(NCCCCNC(=O)NCc3ccccc3)c2c1
Show InChI InChI=1S/C26H27ClN4O2/c1-33-20-10-12-23-22(16-20)25(21-11-9-19(27)15-24(21)31-23)28-13-5-6-14-29-26(32)30-17-18-7-3-2-4-8-18/h2-4,7-12,15-16H,5-6,13-14,17H2,1H3,(H,28,31)(H2,29,30,32)
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n/an/a 1.55E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against trypanothione reductase was determined

Bioorg Med Chem Lett 11: 2655-7 (2001)


BindingDB Entry DOI: 10.7270/Q2154G90
More data for this
Ligand-Target Pair
Glutathione reductase, mitochondrial


(Homo sapiens (Human))		BDBM50104664
PNG
(1-Benzyl-3-[6-(6-chloro-2-methoxy-acridin-9-ylamin...)
Show SMILES COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCNC(=O)NCc3ccccc3)c2c1
Show InChI InChI=1S/C28H31ClN4O2/c1-35-22-12-14-25-24(18-22)27(23-13-11-21(29)17-26(23)33-25)30-15-7-2-3-8-16-31-28(34)32-19-20-9-5-4-6-10-20/h4-6,9-14,17-18H,2-3,7-8,15-16,19H2,1H3,(H,30,33)(H2,31,32,34)
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n/an/a 1.71E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against human Glutathione reductase was determined

Bioorg Med Chem Lett 11: 2655-7 (2001)


BindingDB Entry DOI: 10.7270/Q2154G90
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50104663
PNG
(1-Benzyl-3-[2-(6-chloro-2-methoxy-acridin-9-ylamin...)
Show SMILES COc1ccc2nc3cc(Cl)ccc3c(NCCNC(=O)NCc3ccccc3)c2c1
Show InChI InChI=1S/C24H23ClN4O2/c1-31-18-8-10-21-20(14-18)23(19-9-7-17(25)13-22(19)29-21)26-11-12-27-24(30)28-15-16-5-3-2-4-6-16/h2-10,13-14H,11-12,15H2,1H3,(H,26,29)(H2,27,28,30)
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n/an/a 1.93E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against trypanothione reductase was determined

Bioorg Med Chem Lett 11: 2655-7 (2001)


BindingDB Entry DOI: 10.7270/Q2154G90
More data for this
Ligand-Target Pair
Glutathione reductase, mitochondrial


(Homo sapiens (Human))		BDBM50104660
PNG
(CHEMBL90820 | Naphthalene-2-sulfonic acid [3-(6-ch...)
Show SMILES COc1ccc2nc3cc(Cl)ccc3c(NCCCNS(=O)(=O)c3ccc4ccccc4c3)c2c1
Show InChI InChI=1S/C27H24ClN3O3S/c1-34-21-9-12-25-24(17-21)27(23-11-8-20(28)16-26(23)31-25)29-13-4-14-30-35(32,33)22-10-7-18-5-2-3-6-19(18)15-22/h2-3,5-12,15-17,30H,4,13-14H2,1H3,(H,29,31)
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n/an/a 2.72E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against human Glutathione reductase was determined

Bioorg Med Chem Lett 11: 2655-7 (2001)


BindingDB Entry DOI: 10.7270/Q2154G90
More data for this
Ligand-Target Pair
Glutathione reductase, mitochondrial


(Homo sapiens (Human))		BDBM50104663
PNG
(1-Benzyl-3-[2-(6-chloro-2-methoxy-acridin-9-ylamin...)
Show SMILES COc1ccc2nc3cc(Cl)ccc3c(NCCNC(=O)NCc3ccccc3)c2c1
Show InChI InChI=1S/C24H23ClN4O2/c1-31-18-8-10-21-20(14-18)23(19-9-7-17(25)13-22(19)29-21)26-11-12-27-24(30)28-15-16-5-3-2-4-6-16/h2-10,13-14H,11-12,15H2,1H3,(H,26,29)(H2,27,28,30)
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n/an/a 2.72E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against human Glutathione reductase was determined

Bioorg Med Chem Lett 11: 2655-7 (2001)


BindingDB Entry DOI: 10.7270/Q2154G90
More data for this
Ligand-Target Pair
Glutathione reductase, mitochondrial


(Homo sapiens (Human))		BDBM50104666
PNG
(1-Benzyl-3-[3-(6-chloro-2-methoxy-acridin-9-ylamin...)
Show SMILES COc1ccc2nc3cc(Cl)ccc3c(NCCCNC(=O)NCc3ccccc3)c2c1
Show InChI InChI=1S/C25H25ClN4O2/c1-32-19-9-11-22-21(15-19)24(20-10-8-18(26)14-23(20)30-22)27-12-5-13-28-25(31)29-16-17-6-3-2-4-7-17/h2-4,6-11,14-15H,5,12-13,16H2,1H3,(H,27,30)(H2,28,29,31)
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n/an/a 4.47E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against human Glutathione reductase was determined

Bioorg Med Chem Lett 11: 2655-7 (2001)


BindingDB Entry DOI: 10.7270/Q2154G90
More data for this
Ligand-Target Pair
Glutathione reductase, mitochondrial


(Homo sapiens (Human))		BDBM50104662
PNG
(1-Benzyl-3-[4-(6-chloro-2-methoxy-acridin-9-ylamin...)
Show SMILES COc1ccc2nc3cc(Cl)ccc3c(NCCCCNC(=O)NCc3ccccc3)c2c1
Show InChI InChI=1S/C26H27ClN4O2/c1-33-20-10-12-23-22(16-20)25(21-11-9-19(27)15-24(21)31-23)28-13-5-6-14-29-26(32)30-17-18-7-3-2-4-8-18/h2-4,7-12,15-16H,5-6,13-14,17H2,1H3,(H,28,31)(H2,29,30,32)
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n/an/a 5.58E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against human Glutathione reductase was determined

Bioorg Med Chem Lett 11: 2655-7 (2001)


BindingDB Entry DOI: 10.7270/Q2154G90
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50015214
PNG
(6-chloro-2-methoxy-9-acridinyl(4-diethylamino-1-me...)
Show SMILES CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
Show InChI InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
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n/an/a 1.33E+5n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against trypanothione reductase was determined

Bioorg Med Chem Lett 11: 2655-7 (2001)


BindingDB Entry DOI: 10.7270/Q2154G90
More data for this
Ligand-Target Pair
Glutathione reductase, mitochondrial


(Homo sapiens (Human))		BDBM50015214
PNG
(6-chloro-2-methoxy-9-acridinyl(4-diethylamino-1-me...)
Show SMILES CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
Show InChI InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against human Glutathione reductase was determined

Bioorg Med Chem Lett 11: 2655-7 (2001)


BindingDB Entry DOI: 10.7270/Q2154G90
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%