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Compile Data Set for Download or QSAR

Found 118 hits with Last Name = 'salmon' and Initial = 'l'   
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
Mannose-6-phosphate isomerase


(Saccharomyces cerevisiae)		BDBM50481224
PNG
(CHEMBL611642)
Show SMILES OC1O[C@H](CC(C(O)=O)C(O)=O)[C@@H](O)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C9H14O9/c10-4-3(1-2(7(13)14)8(15)16)18-9(17)6(12)5(4)11/h2-6,9-12,17H,1H2,(H,13,14)(H,15,16)/t3-,4-,5+,6+,9?/m1/s1
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 1.05E+4n/an/an/an/an/an/an/an/a



Univ Paris-Sud

Curated by ChEMBL


Assay Description
Inhibition of Saccharomyces cerevisiae type I phosphomannose isomerase assessed as D-mannose 6-phosphate to D-fructose 6-phosphate isomerization at p...

Bioorg Med Chem 17: 7100-7 (2009)


Article DOI: 10.1016/j.bmc.2009.09.005
BindingDB Entry DOI: 10.7270/Q2BR8W03
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Escherichia coli (strain K12))		BDBM50481224
PNG
(CHEMBL611642)
Show SMILES OC1O[C@H](CC(C(O)=O)C(O)=O)[C@@H](O)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C9H14O9/c10-4-3(1-2(7(13)14)8(15)16)18-9(17)6(12)5(4)11/h2-6,9-12,17H,1H2,(H,13,14)(H,15,16)/t3-,4-,5+,6+,9?/m1/s1
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 1.15E+5n/an/an/an/an/an/an/an/a



Univ Paris-Sud

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli type I phosphomannose isomerase assessed as D-mannose 6-phosphate to D-fructose 6-phosphate isomerization at pH 7.1 by...

Bioorg Med Chem 17: 7100-7 (2009)


Article DOI: 10.1016/j.bmc.2009.09.005
BindingDB Entry DOI: 10.7270/Q2BR8W03
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase A


(Oryctolagus cuniculus)		BDBM50364829
PNG
(CHEMBL1952347)
Show SMILES ON(CCCCC(C(O)=O)C([O-])=O)C(=O)COP(O)([O-])=O
Show InChI InChI=1S/C9H16NO10P/c11-7(5-20-21(17,18)19)10(16)4-2-1-3-6(8(12)13)9(14)15/h6,16H,1-5H2,(H,12,13)(H,14,15)(H2,17,18,19)/p-2
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 2.57E+5n/an/an/an/an/an/an/an/a



Univ. Paris-Sud

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle FBA-1

Bioorg Med Chem 20: 1511-20 (2012)


Article DOI: 10.1016/j.bmc.2011.12.050
BindingDB Entry DOI: 10.7270/Q2X067HW
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase A


(Oryctolagus cuniculus)		BDBM50364830
PNG
(CHEMBL1952348)
Show SMILES ON(CCCCOP(O)([O-])=O)C(=O)CC(C(O)=O)C([O-])=O
Show InChI InChI=1S/C9H16NO10P/c11-7(5-6(8(12)13)9(14)15)10(16)3-1-2-4-20-21(17,18)19/h6,16H,1-5H2,(H,12,13)(H,14,15)(H2,17,18,19)/p-2
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 5.00E+5n/an/an/an/an/an/an/an/a



Univ. Paris-Sud

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle FBA-1

Bioorg Med Chem 20: 1511-20 (2012)


Article DOI: 10.1016/j.bmc.2011.12.050
BindingDB Entry DOI: 10.7270/Q2X067HW
More data for this
Ligand-Target Pair
Fructose-bisphosphate aldolase A


(Oryctolagus cuniculus)		BDBM50364831
PNG
(CHEMBL1952349)
Show SMILES OCC(=O)N(O)CCCCOP(O)([O-])=O
Show InChI InChI=1S/C6H14NO7P/c8-5-6(9)7(10)3-1-2-4-14-15(11,12)13/h8,10H,1-5H2,(H2,11,12,13)/p-1
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>1.00E+6n/an/an/an/an/an/an/an/a



Univ. Paris-Sud

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle FBA-1

Bioorg Med Chem 20: 1511-20 (2012)


Article DOI: 10.1016/j.bmc.2011.12.050
BindingDB Entry DOI: 10.7270/Q2X067HW
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50087158
PNG
(5-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-naphth...)
Show SMILES CCCCN(CCCC)CCCNC(=O)CCC=Cc1c(C)c(O)c2cccc(O)c2c1O |w:17.16|
Show InChI InChI=1S/C27H40N2O4/c1-4-6-17-29(18-7-5-2)19-11-16-28-24(31)15-9-8-12-21-20(3)26(32)22-13-10-14-23(30)25(22)27(21)33/h8,10,12-14,30,32-33H,4-7,9,11,15-19H2,1-3H3,(H,28,31)
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n/an/a 300n/an/an/an/an/an/a



Université Lille II

Curated by ChEMBL


Assay Description
Concentration required for inhibition of Trypanothione reductase (TcTR) from Trypanosoma cruzi in the presence of 50 uM TS2 as substrate

Bioorg Med Chem Lett 10: 631-5 (2000)


BindingDB Entry DOI: 10.7270/Q2V9879F
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50087157
PNG
(5-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-naphth...)
Show SMILES Cc1c(O)c2cccc(O)c2c(O)c1C=CCCC(=O)NCCCNCCCNC(=O)CCC=Cc1c(C)c(O)c2cccc(O)c2c1O |w:34.36,15.17|
Show InChI InChI=1S/C38H45N3O8/c1-23-25(37(48)33-27(35(23)46)13-7-15-29(33)42)11-3-5-17-31(44)40-21-9-19-39-20-10-22-41-32(45)18-6-4-12-26-24(2)36(47)28-14-8-16-30(43)34(28)38(26)49/h3-4,7-8,11-16,39,42-43,46-49H,5-6,9-10,17-22H2,1-2H3,(H,40,44)(H,41,45)
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UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50087157
PNG
(5-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-naphth...)
Show SMILES Cc1c(O)c2cccc(O)c2c(O)c1C=CCCC(=O)NCCCNCCCNC(=O)CCC=Cc1c(C)c(O)c2cccc(O)c2c1O |w:34.36,15.17|
Show InChI InChI=1S/C38H45N3O8/c1-23-25(37(48)33-27(35(23)46)13-7-15-29(33)42)11-3-5-17-31(44)40-21-9-19-39-20-10-22-41-32(45)18-6-4-12-26-24(2)36(47)28-14-8-16-30(43)34(28)38(26)49/h3-4,7-8,11-16,39,42-43,46-49H,5-6,9-10,17-22H2,1-2H3,(H,40,44)(H,41,45)
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Université Lille II

Curated by ChEMBL


Assay Description
Concentration required for inhibition of Trypanothione reductase (TcTR) from Trypanosoma cruzi in the presence of 50 uM TS2 as substrate

Bioorg Med Chem Lett 10: 631-5 (2000)


BindingDB Entry DOI: 10.7270/Q2V9879F
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50070270
PNG
(CHEMBL279374 | Pentanedioic acid bis-[(3-{4-bromo-...)
Show SMILES CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCC(=O)Nc3cccc(Sc4ccc(Br)cc4NC(=O)CCN4CCN(C)CC4)c3)c2)CC1
Show InChI InChI=1S/C45H54Br2N8O4S2/c1-52-20-24-54(25-21-52)18-16-44(58)50-38-28-32(46)12-14-40(38)60-36-8-3-6-34(30-36)48-42(56)10-5-11-43(57)49-35-7-4-9-37(31-35)61-41-15-13-33(47)29-39(41)51-45(59)17-19-55-26-22-53(2)23-27-55/h3-4,6-9,12-15,28-31H,5,10-11,16-27H2,1-2H3,(H,48,56)(H,49,57)(H,50,58)(H,51,59)
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n/an/a 550n/an/an/an/an/an/a



URA CNRS 1309

Curated by ChEMBL


Assay Description
Inhibition of trypanothione reductase from T. cruzi, in the presence 57 microM of trypanothione T(SH)2

Bioorg Med Chem Lett 8: 1175-80 (1999)


BindingDB Entry DOI: 10.7270/Q2ZC821D
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50087156
PNG
(5-{3-[4-(3-Dibutylamino-propylcarbamoyl)-butyl]-8-...)
Show SMILES CCCCN(CCCC)CCCNC(=O)CCCCc1c(O)c2cccc(O)c2c(O)c1C=CCCC(=O)NCCCN(CCCC)CCCC |w:33.35|
Show InChI InChI=1S/C42H70N4O5/c1-5-9-28-45(29-10-6-2)32-18-26-43-38(48)24-15-13-20-34-35(42(51)40-36(41(34)50)22-17-23-37(40)47)21-14-16-25-39(49)44-27-19-33-46(30-11-7-3)31-12-8-4/h14,17,21-23,47,50-51H,5-13,15-16,18-20,24-33H2,1-4H3,(H,43,48)(H,44,49)
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Université Lille II

Curated by ChEMBL


Assay Description
Concentration required for inhibition of Trypanothione reductase (TcTR) from Trypanosoma cruzi in the presence of 50 uM TS2 as substrate

Bioorg Med Chem Lett 10: 631-5 (2000)


BindingDB Entry DOI: 10.7270/Q2V9879F
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096063
PNG
(6-(5-Hydroxy-3-{5-[3-(4-methyl-piperazin-1-yl)-pro...)
Show SMILES CN1CCN(CCCNC(=O)CCCCCc2c(O)c3cccc(O)c3c(O)c2C=CCCCC(=O)NCCCN2CCN(C)CC2)CC1 |w:30.32|
Show InChI InChI=1S/C38H60N6O5/c1-41-22-26-43(27-23-41)20-10-18-39-34(46)16-7-3-5-12-30-31(38(49)36-32(37(30)48)14-9-15-33(36)45)13-6-4-8-17-35(47)40-19-11-21-44-28-24-42(2)25-29-44/h6,9,13-15,45,48-49H,3-5,7-8,10-12,16-29H2,1-2H3,(H,39,46)(H,40,47)
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UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50087155
PNG
(5-(3-Methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)...)
Show SMILES CCCCN(CCCC)CCCNC(=O)CCC=Cc1c(C)c(O)c2ccccc2c1O |w:17.16|
Show InChI InChI=1S/C27H40N2O3/c1-4-6-18-29(19-7-5-2)20-12-17-28-25(30)16-11-10-13-22-21(3)26(31)23-14-8-9-15-24(23)27(22)32/h8-10,13-15,31-32H,4-7,11-12,16-20H2,1-3H3,(H,28,30)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Université Lille II

Curated by ChEMBL


Assay Description
Concentration required for inhibition of Trypanothione reductase (TcTR) from Trypanosoma cruzi in the presence of 50 uM TS2 as substrate

Bioorg Med Chem Lett 10: 631-5 (2000)


BindingDB Entry DOI: 10.7270/Q2V9879F
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096043
PNG
(5-(3-Methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)...)
Show SMILES Cc1c(O)c2ccccc2c(O)c1C=CCCC(=O)NCCCN1CCN(CCCNC(=O)CCC=Cc2c(C)c(O)c3ccccc3c2O)CC1 |w:36.38,14.16|
Show InChI InChI=1S/C42H52N4O6/c1-29-31(41(51)35-17-5-3-15-33(35)39(29)49)13-7-9-19-37(47)43-21-11-23-45-25-27-46(28-26-45)24-12-22-44-38(48)20-10-8-14-32-30(2)40(50)34-16-4-6-18-36(34)42(32)52/h3-8,13-18,49-52H,9-12,19-28H2,1-2H3,(H,43,47)(H,44,48)
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n/an/a 1.12E+3n/an/an/an/an/an/a



UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096064
PNG
(5-(3-Methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)...)
Show SMILES Cc1c(O)c2ccccc2c(O)c1C=CCCC(=O)NCCCCNCCCNC(=O)CCC=Cc1c(C)c(O)c2ccccc2c1O |w:34.36,14.16|
Show InChI InChI=1S/C39H47N3O6/c1-26-28(38(47)32-18-5-3-16-30(32)36(26)45)14-7-9-20-34(43)41-24-12-11-22-40-23-13-25-42-35(44)21-10-8-15-29-27(2)37(46)31-17-4-6-19-33(31)39(29)48/h3-8,14-19,40,45-48H,9-13,20-25H2,1-2H3,(H,41,43)(H,42,44)
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n/an/a 1.40E+3n/an/an/an/an/an/a



UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096061
PNG
(6-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-naphth...)
Show SMILES Cc1c(O)c2cccc(O)c2c(O)c1C=CCCCC(=O)NCCCCNCCCNC(=O)CCCC=Cc1c(C)c(O)c2cccc(O)c2c1O |w:14.15,36.37|
Show InChI InChI=1S/C41H51N3O8/c1-26-28(40(51)36-30(38(26)49)16-11-18-32(36)45)14-5-3-7-20-34(47)43-24-10-9-22-42-23-13-25-44-35(48)21-8-4-6-15-29-27(2)39(50)31-17-12-19-33(46)37(31)41(29)52/h5-6,11-12,14-19,42,45-46,49-52H,3-4,7-10,13,20-25H2,1-2H3,(H,43,47)(H,44,48)
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n/an/a 1.60E+3n/an/an/an/an/an/a



UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096024
PNG
(6-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-naphth...)
Show SMILES Cc1c(O)c2cccc(O)c2c(O)c1C=CCCCC(=O)NCCCN1CCN(CCCNC(=O)CCCC=Cc2c(C)c(O)c3cccc(O)c3c2O)CC1 |w:39.41,15.17|
Show InChI InChI=1S/C44H56N4O8/c1-29-31(43(55)39-33(41(29)53)15-9-17-35(39)49)13-5-3-7-19-37(51)45-21-11-23-47-25-27-48(28-26-47)24-12-22-46-38(52)20-8-4-6-14-32-30(2)42(54)34-16-10-18-36(50)40(34)44(32)56/h5-6,9-10,13-18,49-50,53-56H,3-4,7-8,11-12,19-28H2,1-2H3,(H,45,51)(H,46,52)
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n/an/a 1.60E+3n/an/an/an/an/an/a



UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096076
PNG
(5-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-naphth...)
Show SMILES Cc1c(O)c2cccc(O)c2c(O)c1C=CCCC(=O)NCCCCNCCCNC(=O)CCC=Cc1c(C)c(O)c2cccc(O)c2c1O |w:14.15,34.35|
Show InChI InChI=1S/C39H47N3O8/c1-24-26(38(49)34-28(36(24)47)14-9-16-30(34)43)12-3-5-18-32(45)41-22-8-7-20-40-21-11-23-42-33(46)19-6-4-13-27-25(2)37(48)29-15-10-17-31(44)35(29)39(27)50/h3-4,9-10,12-17,40,43-44,47-50H,5-8,11,18-23H2,1-2H3,(H,41,45)(H,42,46)
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n/an/a 1.70E+3n/an/an/an/an/an/a



UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096012
PNG
(6-(3-Methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)...)
Show SMILES Cc1c(O)c2ccccc2c(O)c1C=CCCCC(=O)NCCCCNCCCNC(=O)CCCC=Cc1c(C)c(O)c2ccccc2c1O |w:13.14,35.36|
Show InChI InChI=1S/C41H51N3O6/c1-28-30(40(49)34-20-11-9-18-32(34)38(28)47)16-5-3-7-22-36(45)43-26-14-13-24-42-25-15-27-44-37(46)23-8-4-6-17-31-29(2)39(48)33-19-10-12-21-35(33)41(31)50/h5-6,9-12,16-21,42,47-50H,3-4,7-8,13-15,22-27H2,1-2H3,(H,43,45)(H,44,46)
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UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50070275
PNG
(CHEMBL17665 | Heptanedioic acid [3-(2-amino-phenyl...)
Show SMILES CN1CCN(CCC(=O)Nc2ccccc2Sc2cccc(NC(=O)CCCCCC(=O)Nc3cccc(Sc4ccccc4N)c3)c2)CC1
Show InChI InChI=1S/C39H46N6O3S2/c1-44-23-25-45(26-24-44)22-21-39(48)43-34-16-6-8-18-36(34)50-32-14-10-12-30(28-32)42-38(47)20-4-2-3-19-37(46)41-29-11-9-13-31(27-29)49-35-17-7-5-15-33(35)40/h5-18,27-28H,2-4,19-26,40H2,1H3,(H,41,46)(H,42,47)(H,43,48)
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n/an/a 1.80E+3n/an/an/an/an/an/a



URA CNRS 1309

Curated by ChEMBL


Assay Description
Inhibition of trypanothione reductase from T. cruzi, in the presence 57 microM of trypanothione T(SH)2

Bioorg Med Chem Lett 8: 1175-80 (1999)


BindingDB Entry DOI: 10.7270/Q2ZC821D
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096023
PNG
(3-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-naphth...)
Show SMILES Cc1c(O)c2cccc(O)c2c(O)c1C=CC(=O)NCCCNCCCNC(=O)C=Cc1c(C)c(O)c2cccc(O)c2c1O |w:30.32,15.17|
Show InChI InChI=1S/C34H37N3O8/c1-19-21(33(44)29-23(31(19)42)7-3-9-25(29)38)11-13-27(40)36-17-5-15-35-16-6-18-37-28(41)14-12-22-20(2)32(43)24-8-4-10-26(39)30(24)34(22)45/h3-4,7-14,35,38-39,42-45H,5-6,15-18H2,1-2H3,(H,36,40)(H,37,41)
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UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096059
PNG
(4-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-naphth...)
Show SMILES Cc1c(O)c2cccc(O)c2c(O)c1C=CCC(=O)NCCCNCCCNC(=O)CC=Cc1c(C)c(O)c2cccc(O)c2c1O |w:32.34,15.17|
Show InChI InChI=1S/C36H41N3O8/c1-21-23(35(46)31-25(33(21)44)11-3-13-27(31)40)9-5-15-29(42)38-19-7-17-37-18-8-20-39-30(43)16-6-10-24-22(2)34(45)26-12-4-14-28(41)32(26)36(24)47/h3-6,9-14,37,40-41,44-47H,7-8,15-20H2,1-2H3,(H,38,42)(H,39,43)
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UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096021
PNG
(6-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-naphth...)
Show SMILES Cc1c(O)c2cccc(O)c2c(O)c1C=CCCCC(=O)NCCCNCCCNC(=O)CCCC=Cc1c(C)c(O)c2cccc(O)c2c1O |w:36.38,15.17|
Show InChI InChI=1S/C40H49N3O8/c1-25-27(39(50)35-29(37(25)48)15-9-17-31(35)44)13-5-3-7-19-33(46)42-23-11-21-41-22-12-24-43-34(47)20-8-4-6-14-28-26(2)38(49)30-16-10-18-32(45)36(30)40(28)51/h5-6,9-10,13-18,41,44-45,48-51H,3-4,7-8,11-12,19-24H2,1-2H3,(H,42,46)(H,43,47)
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UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096078
PNG
(4-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-naphth...)
Show SMILES Cc1c(O)c2cccc(O)c2c(O)c1C=CCC(=O)NCCCCNCCCNC(=O)CC=Cc1c(C)c(O)c2cccc(O)c2c1O |w:14.15,32.33|
Show InChI InChI=1S/C37H43N3O8/c1-22-24(36(47)32-26(34(22)45)12-5-14-28(32)41)10-7-16-30(43)39-20-4-3-18-38-19-9-21-40-31(44)17-8-11-25-23(2)35(46)27-13-6-15-29(42)33(27)37(25)48/h5-8,10-15,38,41-42,45-48H,3-4,9,16-21H2,1-2H3,(H,39,43)(H,40,44)
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UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096017
PNG
(4-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-naphth...)
Show SMILES Cc1c(O)c2cccc(O)c2c(O)c1C=CCC(=O)NCCCN1CCN(CCCNC(=O)CC=Cc2c(C)c(O)c3cccc(O)c3c2O)CC1 |w:35.37,15.17|
Show InChI InChI=1S/C40H48N4O8/c1-25-27(39(51)35-29(37(25)49)11-3-13-31(35)45)9-5-15-33(47)41-17-7-19-43-21-23-44(24-22-43)20-8-18-42-34(48)16-6-10-28-26(2)38(50)30-12-4-14-32(46)36(30)40(28)52/h3-6,9-14,45-46,49-52H,7-8,15-24H2,1-2H3,(H,41,47)(H,42,48)
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UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096075
PNG
(5-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-naphth...)
Show SMILES Cc1c(O)c2cccc(O)c2c(O)c1C=CCCC(=O)NCCCN1CCN(CCCNC(=O)CCC=Cc2c(C)c(O)c3cccc(O)c3c2O)CC1 |w:37.39,15.17|
Show InChI InChI=1S/C42H52N4O8/c1-27-29(41(53)37-31(39(27)51)13-7-15-33(37)47)11-3-5-17-35(49)43-19-9-21-45-23-25-46(26-24-45)22-10-20-44-36(50)18-6-4-12-30-28(2)40(52)32-14-8-16-34(48)38(32)42(30)54/h3-4,7-8,11-16,47-48,51-54H,5-6,9-10,17-26H2,1-2H3,(H,43,49)(H,44,50)
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n/an/a 2.50E+3n/an/an/an/an/an/a



UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096048
PNG
(6-(3-Methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)...)
Show SMILES Cc1c(O)c2ccccc2c(O)c1C=CCCCC(=O)NCCCNCCCNC(=O)CCCC=Cc1c(C)c(O)c2ccccc2c1O |w:35.37,14.16|
Show InChI InChI=1S/C40H49N3O6/c1-27-29(39(48)33-19-11-9-17-31(33)37(27)46)15-5-3-7-21-35(44)42-25-13-23-41-24-14-26-43-36(45)22-8-4-6-16-30-28(2)38(47)32-18-10-12-20-34(32)40(30)49/h5-6,9-12,15-20,41,46-49H,3-4,7-8,13-14,21-26H2,1-2H3,(H,42,44)(H,43,45)
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UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096051
PNG
(3-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-naphth...)
Show SMILES Cc1c(O)c2cccc(O)c2c(O)c1C=CC(=O)NCCCN1CCN(CCCNC(=O)C=Cc2c(C)c(O)c3cccc(O)c3c2O)CC1 |w:33.35,15.17|
Show InChI InChI=1S/C38H44N4O8/c1-23-25(37(49)33-27(35(23)47)7-3-9-29(33)43)11-13-31(45)39-15-5-17-41-19-21-42(22-20-41)18-6-16-40-32(46)14-12-26-24(2)36(48)28-8-4-10-30(44)34(28)38(26)50/h3-4,7-14,43-44,47-50H,5-6,15-22H2,1-2H3,(H,39,45)(H,40,46)
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n/an/a 2.60E+3n/an/an/an/an/an/a



UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096052
PNG
(3-(3-Methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)...)
Show SMILES Cc1c(O)c2ccccc2c(O)c1C=CC(=O)NCCCCNCCCNC(=O)C=Cc1c(C)c(O)c2ccccc2c1O |w:30.32,14.16|
Show InChI InChI=1S/C35H39N3O6/c1-22-24(34(43)28-12-5-3-10-26(28)32(22)41)14-16-30(39)37-20-8-7-18-36-19-9-21-38-31(40)17-15-25-23(2)33(42)27-11-4-6-13-29(27)35(25)44/h3-6,10-17,36,41-44H,7-9,18-21H2,1-2H3,(H,37,39)(H,38,40)
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UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096056
PNG
(5-Hydroxy-2,3-bis-[6-(4-methyl-piperazin-1-yl)-6-o...)
Show SMILES CN1CCN(CC1)C(=O)CCCCCc1c(O)c2cccc(O)c2c(O)c1C=CCCCC(=O)N1CCN(C)CC1 |w:28.31|
Show InChI InChI=1S/C32H46N4O5/c1-33-16-20-35(21-17-33)28(38)14-7-3-5-10-24-25(32(41)30-26(31(24)40)12-9-13-27(30)37)11-6-4-8-15-29(39)36-22-18-34(2)19-23-36/h6,9,11-13,37,40-41H,3-5,7-8,10,14-23H2,1-2H3
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UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096036
PNG
(3-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-naphth...)
Show SMILES Cc1c(O)c2cccc(O)c2c(O)c1C=CC(=O)NCCCCNCCCNC(=O)C=Cc1c(C)c(O)c2cccc(O)c2c1O |w:31.33,15.17|
Show InChI InChI=1S/C35H39N3O8/c1-20-22(34(45)30-24(32(20)43)8-5-10-26(30)39)12-14-28(41)37-18-4-3-16-36-17-7-19-38-29(42)15-13-23-21(2)33(44)25-9-6-11-27(40)31(25)35(23)46/h5-6,8-15,36,39-40,43-46H,3-4,7,16-19H2,1-2H3,(H,37,41)(H,38,42)
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UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096047
PNG
(6-(3-Methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)...)
Show SMILES Cc1c(O)c2ccccc2c(O)c1C=CCCCC(=O)NCCCN1CCN(CCCNC(=O)CCCC=Cc2c(C)c(O)c3ccccc3c2O)CC1 |w:38.40,14.16|
Show InChI InChI=1S/C44H56N4O6/c1-31-33(43(53)37-19-11-9-17-35(37)41(31)51)15-5-3-7-21-39(49)45-23-13-25-47-27-29-48(30-28-47)26-14-24-46-40(50)22-8-4-6-16-34-32(2)42(52)36-18-10-12-20-38(36)44(34)54/h5-6,9-12,15-20,51-54H,3-4,7-8,13-14,21-30H2,1-2H3,(H,45,49)(H,46,50)
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n/an/a 3.10E+3n/an/an/an/an/an/a



UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50070268
PNG
(CHEMBL276829 | Heptanedioic acid (3-{4-bromo-2-[3-...)
Show SMILES CN(C)Cc1ccc(Nc2ccc(NC(=O)CCCCCC(=O)Nc3cccc(Sc4ccc(Br)cc4NC(=O)CCN4CCN(C)CC4)c3)c3C(=O)c4ccccc4C(=O)c23)cc1
Show InChI InChI=1S/C50H54BrN7O5S/c1-56(2)32-33-16-19-35(20-17-33)52-40-21-22-41(48-47(40)49(62)38-12-7-8-13-39(38)50(48)63)54-45(60)15-6-4-5-14-44(59)53-36-10-9-11-37(31-36)64-43-23-18-34(51)30-42(43)55-46(61)24-25-58-28-26-57(3)27-29-58/h7-13,16-23,30-31,52H,4-6,14-15,24-29,32H2,1-3H3,(H,53,59)(H,54,60)(H,55,61)
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n/an/a 3.30E+3n/an/an/an/an/an/a



URA CNRS 1309

Curated by ChEMBL


Assay Description
Inhibition of trypanothione reductase from T. cruzi, in the presence 57 microM of trypanothione T(SH)2

Bioorg Med Chem Lett 8: 1175-80 (1999)


BindingDB Entry DOI: 10.7270/Q2ZC821D
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096040
PNG
(3-(3-Methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)...)
Show SMILES Cc1c(O)c2ccccc2c(O)c1C=CC(=O)NCCCN1CCN(CCCNC(=O)C=Cc2c(C)c(O)c3ccccc3c2O)CC1 |w:32.34,14.16|
Show InChI InChI=1S/C38H44N4O6/c1-25-27(37(47)31-11-5-3-9-29(31)35(25)45)13-15-33(43)39-17-7-19-41-21-23-42(24-22-41)20-8-18-40-34(44)16-14-28-26(2)36(46)30-10-4-6-12-32(30)38(28)48/h3-6,9-16,45-48H,7-8,17-24H2,1-2H3,(H,39,43)(H,40,44)
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n/an/a 3.70E+3n/an/an/an/an/an/a



UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096025
PNG
(4-(3-Methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)...)
Show SMILES Cc1c(O)c2ccccc2c(O)c1C=CCC(=O)NCCCCNCCCNC(=O)CC=Cc1c(C)c(O)c2ccccc2c1O |w:13.14,31.32|
Show InChI InChI=1S/C37H43N3O6/c1-24-26(36(45)30-14-5-3-12-28(30)34(24)43)16-9-18-32(41)39-22-8-7-20-38-21-11-23-40-33(42)19-10-17-27-25(2)35(44)29-13-4-6-15-31(29)37(27)46/h3-6,9-10,12-17,38,43-46H,7-8,11,18-23H2,1-2H3,(H,39,41)(H,40,42)
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n/an/a 4.00E+3n/an/an/an/an/an/a



UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096069
PNG
(4-(3-Methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)...)
Show SMILES Cc1c(O)c2ccccc2c(O)c1C=CCC(=O)NCCCN1CCN(CCCNC(=O)CC=Cc2c(C)c(O)c3ccccc3c2O)CC1 |w:34.36,14.16|
Show InChI InChI=1S/C40H48N4O6/c1-27-29(39(49)33-13-5-3-11-31(33)37(27)47)15-7-17-35(45)41-19-9-21-43-23-25-44(26-24-43)22-10-20-42-36(46)18-8-16-30-28(2)38(48)32-12-4-6-14-34(32)40(30)50/h3-8,11-16,47-50H,9-10,17-26H2,1-2H3,(H,41,45)(H,42,46)
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n/an/a 4.50E+3n/an/an/an/an/an/a



UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096010
PNG
(3-(3-Methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)...)
Show SMILES Cc1c(O)c2ccccc2c(O)c1C=CC(=O)NCCCNCCCNC(=O)C=Cc1c(C)c(O)c2ccccc2c1O |w:29.31,14.16|
Show InChI InChI=1S/C34H37N3O6/c1-21-23(33(42)27-11-5-3-9-25(27)31(21)40)13-15-29(38)36-19-7-17-35-18-8-20-37-30(39)16-14-24-22(2)32(41)26-10-4-6-12-28(26)34(24)43/h3-6,9-16,35,40-43H,7-8,17-20H2,1-2H3,(H,36,38)(H,37,39)
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n/an/a 5.00E+3n/an/an/an/an/an/a



UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096011
PNG
(5-Hydroxy-2,3-bis-[5-(4-methyl-piperazin-1-yl)-5-o...)
Show SMILES CN1CCN(CC1)C(=O)CCCCc1c(O)c2cccc(O)c2c(O)c1C=CCCC(=O)N1CCN(C)CC1 |w:27.30|
Show InChI InChI=1S/C30H42N4O5/c1-31-14-18-33(19-15-31)26(36)12-5-3-8-22-23(30(39)28-24(29(22)38)10-7-11-25(28)35)9-4-6-13-27(37)34-20-16-32(2)17-21-34/h4,7,9-11,35,38-39H,3,5-6,8,12-21H2,1-2H3
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n/an/a 5.90E+3n/an/an/an/an/an/a



UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096044
PNG
(2-{3-[4-(3-Amino-propyl)-piperazin-1-yl]-propylami...)
Show SMILES Cc1c(O)c2ccccc2c(O)c1N=CCCN1CCN(CCCN)CC1 |w:14.16|
Show InChI InChI=1S/C21H30N4O2/c1-16-19(21(27)18-7-3-2-6-17(18)20(16)26)23-9-5-11-25-14-12-24(13-15-25)10-4-8-22/h2-3,6-7,9,26-27H,4-5,8,10-15,22H2,1H3
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n/an/a 6.00E+3n/an/an/an/an/an/a



UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096079
PNG
(5-(5-Hydroxy-3-{4-[3-(4-methyl-piperazin-1-yl)-pro...)
Show SMILES CN1CCN(CCCNC(=O)CCCCc2c(O)c3cccc(O)c3c(O)c2C=CCCC(=O)NCCCN2CCN(C)CC2)CC1 |w:29.31|
Show InChI InChI=1S/C36H56N6O5/c1-39-20-24-41(25-21-39)18-8-16-37-32(44)14-5-3-10-28-29(36(47)34-30(35(28)46)12-7-13-31(34)43)11-4-6-15-33(45)38-17-9-19-42-26-22-40(2)23-27-42/h4,7,11-13,43,46-47H,3,5-6,8-10,14-27H2,1-2H3,(H,37,44)(H,38,45)
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n/an/a 6.20E+3n/an/an/an/an/an/a



UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096042
PNG
(2-methyl-3-(3-{4-[3-(3-methyl-1,4-dioxo-1,4-dihydr...)
Show SMILES Cc1c(O)c2ccccc2c(O)c1N=CCCNCCCCNCCC=Nc1c(C)c(O)c2ccccc2c1O |w:26.28,14.16|
Show InChI InChI=1S/C32H38N4O4/c1-21-27(31(39)25-13-5-3-11-23(25)29(21)37)35-19-9-17-33-15-7-8-16-34-18-10-20-36-28-22(2)30(38)24-12-4-6-14-26(24)32(28)40/h3-6,11-14,19-20,33-34,37-40H,7-10,15-18H2,1-2H3
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n/an/a 6.50E+3n/an/an/an/an/an/a



UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096039
PNG
(2-{3-[4-(3-Amino-propyl)-piperazin-1-yl]-propylami...)
Show SMILES Cc1c(O)c2ccccc2c(O)c1N=CCCNCCC=Nc1c(C)c(O)c2ccccc2c1O |w:21.23,14.16|
Show InChI InChI=1S/C28H29N3O4/c1-17-23(27(34)21-11-5-3-9-19(21)25(17)32)30-15-7-13-29-14-8-16-31-24-18(2)26(33)20-10-4-6-12-22(20)28(24)35/h3-6,9-12,15-16,29,32-35H,7-8,13-14H2,1-2H3
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n/an/a 9.00E+3n/an/an/an/an/an/a



UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096083
PNG
(2-{3-[4-(3-Amino-propyl)-piperazin-1-yl]-propylami...)
Show SMILES Cc1c(O)c2ccccc2c(O)c1N=CCCN1CCN(CCC=Nc2c(C)c(O)c3ccccc3c2O)CC1 |w:24.26,14.16|
Show InChI InChI=1S/C32H36N4O4/c1-21-27(31(39)25-11-5-3-9-23(25)29(21)37)33-13-7-15-35-17-19-36(20-18-35)16-8-14-34-28-22(2)30(38)24-10-4-6-12-26(24)32(28)40/h3-6,9-14,37-40H,7-8,15-20H2,1-2H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096020
PNG
(4-(3-Methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)...)
Show SMILES Cc1c(O)c2ccccc2c(O)c1C=CCC(=O)NCCCNCCCNC(=O)CC=Cc1c(C)c(O)c2ccccc2c1O |w:31.33,14.16|
Show InChI InChI=1S/C36H41N3O6/c1-23-25(35(44)29-13-5-3-11-27(29)33(23)42)15-7-17-31(40)38-21-9-19-37-20-10-22-39-32(41)18-8-16-26-24(2)34(43)28-12-4-6-14-30(28)36(26)45/h3-8,11-16,37,42-45H,9-10,17-22H2,1-2H3,(H,38,40)(H,39,41)
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n/an/a 1.10E+4n/an/an/an/an/an/a



UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096019
PNG
(4-(5-Hydroxy-3-{3-[3-(4-methyl-piperazin-1-yl)-pro...)
Show SMILES CN1CCN(CCCNC(=O)CCCc2c(O)c3cccc(O)c3c(O)c2C=CCC(=O)NCCCN2CCN(C)CC2)CC1 |w:28.30|
Show InChI InChI=1S/C34H52N6O5/c1-37-18-22-39(23-19-37)16-6-14-35-30(42)12-4-8-26-27(34(45)32-28(33(26)44)10-3-11-29(32)41)9-5-13-31(43)36-15-7-17-40-24-20-38(2)21-25-40/h3,5,9-11,41,44-45H,4,6-8,12-25H2,1-2H3,(H,35,42)(H,36,43)
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n/an/a 1.10E+4n/an/an/an/an/an/a



UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096031
PNG
(2-[3-(3-Amino-propylamino)-propylamino]-3-methyl-[...)
Show SMILES Cc1c(O)c2ccccc2c(O)c1N=CCCNCCCN |w:14.16|
Show InChI InChI=1S/C17H23N3O2/c1-12-15(20-11-5-10-19-9-4-8-18)17(22)14-7-3-2-6-13(14)16(12)21/h2-3,6-7,11,19,21-22H,4-5,8-10,18H2,1H3
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n/an/a 1.20E+4n/an/an/an/an/an/a



UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50070282
PNG
(CHEMBL279108 | Heptanedioic acid (3-{4-bromo-2-[3-...)
Show SMILES CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCCCC(=O)Nc3ccccc3)c2)CC1
Show InChI InChI=1S/C33H40BrN5O3S/c1-38-19-21-39(22-20-38)18-17-33(42)37-29-23-25(34)15-16-30(29)43-28-12-8-11-27(24-28)36-32(41)14-7-3-6-13-31(40)35-26-9-4-2-5-10-26/h2,4-5,8-12,15-16,23-24H,3,6-7,13-14,17-22H2,1H3,(H,35,40)(H,36,41)(H,37,42)
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n/an/a 1.40E+4n/an/an/an/an/an/a



URA CNRS 1309

Curated by ChEMBL


Assay Description
Inhibition of trypanothione reductase from T. cruzi, in the presence 57 microM of trypanothione T(SH)2

Bioorg Med Chem Lett 8: 1175-80 (1999)


BindingDB Entry DOI: 10.7270/Q2ZC821D
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50070273
PNG
(CHEMBL17190 | Heptanedioic acid [3-(2-amino-phenyl...)
Show SMILES CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCCCC(=O)Nc3cccc(Sc4ccccc4N)c3)c2)CC1
Show InChI InChI=1S/C39H45BrN6O3S2/c1-45-21-23-46(24-22-45)20-19-39(49)44-34-25-28(40)17-18-36(34)51-32-12-8-10-30(27-32)43-38(48)16-4-2-3-15-37(47)42-29-9-7-11-31(26-29)50-35-14-6-5-13-33(35)41/h5-14,17-18,25-27H,2-4,15-16,19-24,41H2,1H3,(H,42,47)(H,43,48)(H,44,49)
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n/an/a 1.60E+4n/an/an/an/an/an/a



URA CNRS 1309

Curated by ChEMBL


Assay Description
Inhibition of trypanothione reductase from T. cruzi, in the presence 57 microM of trypanothione T(SH)2

Bioorg Med Chem Lett 8: 1175-80 (1999)


BindingDB Entry DOI: 10.7270/Q2ZC821D
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096050
PNG
(3-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-naphth...)
Show SMILES CN1CCN(CCCNC(=O)C=Cc2c(C)c(O)c3cccc(O)c3c2O)CC1 |w:11.10|
Show InChI InChI=1S/C22H29N3O4/c1-15-16(22(29)20-17(21(15)28)5-3-6-18(20)26)7-8-19(27)23-9-4-10-25-13-11-24(2)12-14-25/h3,5-8,26,28-29H,4,9-14H2,1-2H3,(H,23,27)
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n/an/a 1.60E+4n/an/an/an/an/an/a



UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50096034
PNG
(5-Hydroxy-2,3-bis-[4-(4-methyl-piperazin-1-yl)-4-o...)
Show SMILES CN1CCN(CC1)C(=O)CCCc1c(O)c2cccc(O)c2c(O)c1C=CCC(=O)N1CCN(C)CC1 |w:26.29|
Show InChI InChI=1S/C28H38N4O5/c1-29-12-16-31(17-13-29)24(34)10-4-6-20-21(7-5-11-25(35)32-18-14-30(2)15-19-32)28(37)26-22(27(20)36)8-3-9-23(26)33/h3,5,7-9,33,36-37H,4,6,10-19H2,1-2H3
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n/an/a 1.75E+4n/an/an/an/an/an/a



UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Saccharomyces cerevisiae)		BDBM50481224
PNG
(CHEMBL611642)
Show SMILES OC1O[C@H](CC(C(O)=O)C(O)=O)[C@@H](O)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C9H14O9/c10-4-3(1-2(7(13)14)8(15)16)18-9(17)6(12)5(4)11/h2-6,9-12,17H,1H2,(H,13,14)(H,15,16)/t3-,4-,5+,6+,9?/m1/s1
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n/an/a 1.81E+4n/an/an/an/an/an/a



Univ Paris-Sud

Curated by ChEMBL


Assay Description
Inhibition of Saccharomyces cerevisiae type I phosphomannose isomerase assessed as D-mannose 6-phosphate to D-fructose 6-phosphate isomerization at p...

Bioorg Med Chem 17: 7100-7 (2009)


Article DOI: 10.1016/j.bmc.2009.09.005
BindingDB Entry DOI: 10.7270/Q2BR8W03
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Ligand-Target Pair
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