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Compile Data Set for Download or QSAR

Found 408 hits Enz. Inhib. hit(s) with Target = 'Trypanothione reductase' AND taxid = 5693   
Target
(Institution)
LigandTarget
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)
BDBM50093208
PNG
(2-(5-Bromo-1H-indol-3-yl)-N-[3-(4-{3-[2-(5-bromo-1...)
Show SMILES Brc1ccc2[nH]cc(CC(=O)NCCCNCCCCNCCCNC(=O)Cc3c[nH]c4ccc(Br)cc34)c2c1
Show InChI InChI=1S/C30H38Br2N6O2/c31-23-5-7-27-25(17-23)21(19-37-27)15-29(39)35-13-3-11-33-9-1-2-10-34-12-4-14-36-30(40)16-22-20-38-28-8-6-24(32)18-26(22)28/h5-8,17-20,33-34,37-38H,1-4,9-16H2,(H,35,39)(H,36,40)
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76n/an/an/an/an/an/an/an/a



University of Southamton

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of trypanothione reductase enzyme


Bioorg Med Chem Lett 10: 2367-9 (2001)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50240622
PNG
(3-(3,4-Dihydroxy-phenyl)-N-[3-(4-{3-[3-(3,4-dihydr...)
Show SMILES Oc1ccc(CCC(=O)NCCCNCCCCNCCCNC(=O)CCc2ccc(O)c(O)c2)cc1O
Show InChI InChI=1S/C28H42N4O6/c33-23-9-5-21(19-25(23)35)7-11-27(37)31-17-3-15-29-13-1-2-14-30-16-4-18-32-28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,29-30,33-36H,1-4,7-8,11-18H2,(H,31,37)(H,32,38)
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76n/an/an/an/an/an/an/an/a



University of Southamton

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of trypanothione reductase enzyme


Bioorg Med Chem Lett 10: 2367-9 (2001)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50091160
PNG
(CHEMBL106127 | [3-(2-Chloro-phenothiazin-10-yl)-pr...)
Show SMILES C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc12)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C24H24Cl3N2S/c1-29(2,16-17-8-10-19(26)20(27)14-17)13-5-12-28-21-6-3-4-7-23(21)30-24-11-9-18(25)15-22(24)28/h3-4,6-11,14-15H,5,12-13,16H2,1-2H3/q+1
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120n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione reductase


J Med Chem 43: 3148-56 (2000)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178811
PNG
(CHEMBL199020 | N-(3-aminopropyl)-4-tert-butyl-N,N-...)
Show SMILES CC(C)(C)c1ccc(cc1)[N+](C)(C)CCCN
Show InChI InChI=1S/C15H27N2/c1-15(2,3)13-7-9-14(10-8-13)17(4,5)12-6-11-16/h7-10H,6,11-12,16H2,1-5H3/q+1
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150n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate


J Med Chem 48: 8087-97 (2005)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50096495
PNG
(CHEMBL85161 | N-{3-[Bis-(3-phenyl-propyl)-amino]-p...)
Show SMILES C(CCN(CCCN(CCCc1ccccc1)CCCc1ccccc1)CCCc1ccccc1)CN(CCCNCCCc1ccccc1)CCCc1ccccc1
Show InChI InChI=1S/C55H76N4/c1-6-25-51(26-7-1)35-18-40-56-41-23-48-57(44-19-36-52-27-8-2-9-28-52)42-16-17-43-58(45-20-37-53-29-10-3-11-30-53)49-24-50-59(46-21-38-54-31-12-4-13-32-54)47-22-39-55-33-14-5-15-34-55/h1-15,25-34,56H,16-24,35-50H2
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151n/an/an/an/an/an/an/an/a



Indiana State University

Curated by ChEMBL


Assay Description
Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi


Bioorg Med Chem Lett 11: 251-4 (2001)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178803
PNG
(3,4-dichloro-N-(3-(2-chloro-10H-phenothiazin-10-yl...)
Show SMILES C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc12)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H22Cl3N2S/c1-28(2,17-9-10-18(25)19(26)15-17)13-5-12-27-20-6-3-4-7-22(20)29-23-11-8-16(24)14-21(23)27/h3-4,6-11,14-15H,5,12-13H2,1-2H3/q+1
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180n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Linear competitive inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate


J Med Chem 48: 8087-97 (2005)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50103373
PNG
(CHEMBL3398189)
Show SMILES NCCCN(CCCCN(CCCN)C1c2ccccc2CCc2ccccc12)C1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C40H50N4/c41-25-11-29-43(39-35-17-5-1-13-31(35)21-22-32-14-2-6-18-36(32)39)27-9-10-28-44(30-12-26-42)40-37-19-7-3-15-33(37)23-24-34-16-4-8-20-38(34)40/h1-8,13-20,39-40H,9-12,21-30,41-42H2
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255n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction of trypanothione disulfide by spectrophotometrically


Citation and Details
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50093209
PNG
(2-(5-Methoxy-1H-indol-3-yl)-N-[3-(4-{3-[2-(5-metho...)
Show SMILES COc1ccc2[nH]cc(CC(=O)NCCCNCCCCNCCCNC(=O)Cc3c[nH]c4ccc(OC)cc34)c2c1
Show InChI InChI=1S/C32H44N6O4/c1-41-25-7-9-29-27(19-25)23(21-37-29)17-31(39)35-15-5-13-33-11-3-4-12-34-14-6-16-36-32(40)18-24-22-38-30-10-8-26(42-2)20-28(24)30/h7-10,19-22,33-34,37-38H,3-6,11-18H2,1-2H3,(H,35,39)(H,36,40)
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280n/an/an/an/an/an/an/an/a



University of Southamton

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of trypanothione reductase enzyme


Bioorg Med Chem Lett 10: 2367-9 (2001)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50093210
PNG
(3-(1H-Indol-3-yl)-N-(3-{4-[3-(2-1H-indol-3-yl-acet...)
Show SMILES O=C(CCc1c[nH]c2ccccc12)NCCCNCCCCNCCCNC(=O)Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C31H42N6O2/c38-30(14-13-24-22-36-28-11-3-1-9-26(24)28)34-19-7-17-32-15-5-6-16-33-18-8-20-35-31(39)21-25-23-37-29-12-4-2-10-27(25)29/h1-4,9-12,22-23,32-33,36-37H,5-8,13-21H2,(H,34,38)(H,35,39)
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350n/an/an/an/an/an/an/an/a



University of Southamton

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of trypanothione reductase enzyme


Bioorg Med Chem Lett 10: 2367-9 (2001)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50093205
PNG
(2-(1H-Indol-3-yl)-N-(3-{4-[3-(2-1H-indol-3-yl-acet...)
Show SMILES O=C(Cc1c[nH]c2ccccc12)NCCCNCCCCNCCCNC(=O)Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C30H40N6O2/c37-29(19-23-21-35-27-11-3-1-9-25(23)27)33-17-7-15-31-13-5-6-14-32-16-8-18-34-30(38)20-24-22-36-28-12-4-2-10-26(24)28/h1-4,9-12,21-22,31-32,35-36H,5-8,13-20H2,(H,33,37)(H,34,38)
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390n/an/an/an/an/an/an/an/a



University of Southamton

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of trypanothione reductase enzyme


Bioorg Med Chem Lett 10: 2367-9 (2001)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178803
PNG
(3,4-dichloro-N-(3-(2-chloro-10H-phenothiazin-10-yl...)
Show SMILES C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc12)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H22Cl3N2S/c1-28(2,17-9-10-18(25)19(26)15-17)13-5-12-27-20-6-3-4-7-22(20)29-23-11-8-16(24)14-21(23)27/h3-4,6-11,14-15H,5,12-13H2,1-2H3/q+1
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440n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate


J Med Chem 48: 8087-97 (2005)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50091158
PNG
(CHEMBL322826 | [3-(2-Chloro-phenothiazin-10-yl)-pr...)
Show SMILES Cc1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc23)cc1C
Show InChI InChI=1S/C26H30ClN2S/c1-19-10-11-21(16-20(19)2)18-29(3,4)15-7-14-28-23-8-5-6-9-25(23)30-26-13-12-22(27)17-24(26)28/h5-6,8-13,16-17H,7,14-15,18H2,1-4H3/q+1
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470n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione reductase


J Med Chem 43: 3148-56 (2000)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50091165
PNG
((4-Benzyloxy-benzyl)-[3-(2-chloro-phenothiazin-10-...)
Show SMILES C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc12)Cc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C31H32ClN2OS/c1-34(2,22-24-13-16-27(17-14-24)35-23-25-9-4-3-5-10-25)20-8-19-33-28-11-6-7-12-30(28)36-31-18-15-26(32)21-29(31)33/h3-7,9-18,21H,8,19-20,22-23H2,1-2H3/q+1
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470n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione reductase


J Med Chem 43: 3148-56 (2000)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50091148
PNG
(CHEMBL106769 | [3-(2-Chloro-phenothiazin-10-yl)-pr...)
Show SMILES COc1ccc2c(C[N+](C)(C)CCCN3c4ccccc4Sc4ccc(Cl)cc34)cc(=O)oc2c1
Show InChI InChI=1S/C28H28ClN2O3S/c1-31(2,18-19-15-28(32)34-25-17-21(33-3)10-11-22(19)25)14-6-13-30-23-7-4-5-8-26(23)35-27-12-9-20(29)16-24(27)30/h4-5,7-12,15-17H,6,13-14,18H2,1-3H3/q+1
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560n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione reductase


J Med Chem 43: 3148-56 (2000)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178809
PNG
(4-tert-butyl-N-(3-(2-chloro-10H-phenothiazin-10-yl...)
Show SMILES CC(C)(C)c1ccc(cc1)[N+](C)(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C27H32ClN2S/c1-27(2,3)20-11-14-22(15-12-20)30(4,5)18-8-17-29-23-9-6-7-10-25(23)31-26-16-13-21(28)19-24(26)29/h6-7,9-16,19H,8,17-18H2,1-5H3/q+1
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570n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Linear competitive inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate


J Med Chem 48: 8087-97 (2005)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50096500
PNG
(CHEMBL86281 | N,N'-Bis-(3-phenyl-propyl)-N,N'-bis-...)
Show SMILES C(CCN(CCCNCCCc1ccccc1)CCCc1ccccc1)CN(CCCNCCCc1ccccc1)CCCc1ccccc1
Show InChI InChI=1S/C46H66N4/c1-5-21-43(22-6-1)29-15-33-47-35-19-41-49(39-17-31-45-25-9-3-10-26-45)37-13-14-38-50(40-18-32-46-27-11-4-12-28-46)42-20-36-48-34-16-30-44-23-7-2-8-24-44/h1-12,21-28,47-48H,13-20,29-42H2
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614n/an/an/an/an/an/an/an/a



Indiana State University

Curated by ChEMBL


Assay Description
Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi


Bioorg Med Chem Lett 11: 251-4 (2001)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50091162
PNG
((4-tert-Butyl-benzyl)-[3-(2-chloro-phenothiazin-10...)
Show SMILES CC(C)(C)c1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc23)cc1
Show InChI InChI=1S/C28H34ClN2S/c1-28(2,3)22-13-11-21(12-14-22)20-31(4,5)18-8-17-30-24-9-6-7-10-26(24)32-27-16-15-23(29)19-25(27)30/h6-7,9-16,19H,8,17-18,20H2,1-5H3/q+1
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680n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione reductase


J Med Chem 43: 3148-56 (2000)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50091163
PNG
(Benzhydryl-[3-(2-chloro-phenothiazin-10-yl)-propyl...)
Show SMILES C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc12)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C30H30ClN2S/c1-33(2,30(23-12-5-3-6-13-23)24-14-7-4-8-15-24)21-11-20-32-26-16-9-10-17-28(26)34-29-19-18-25(31)22-27(29)32/h3-10,12-19,22,30H,11,20-21H2,1-2H3/q+1
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710n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione reductase


J Med Chem 43: 3148-56 (2000)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50093206
PNG
(CHEMBL78036 | Spermine derivative)
Show SMILES Oc1c(cnc2cc(ccc12)C(F)(F)F)C(=O)NCCCNCCCCNCCCNC(=O)c1cnc2cc(ccc2c1O)C(F)(F)F
Show InChI InChI=1S/C32H34F6N6O4/c33-31(34,35)19-5-7-21-25(15-19)43-17-23(27(21)45)29(47)41-13-3-11-39-9-1-2-10-40-12-4-14-42-30(48)24-18-44-26-16-20(32(36,37)38)6-8-22(26)28(24)46/h5-8,15-18,39-40H,1-4,9-14H2,(H,41,47)(H,42,48)(H,43,45)(H,44,46)
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750n/an/an/an/an/an/an/an/a



University of Southamton

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of trypanothione reductase enzyme


Bioorg Med Chem Lett 10: 2367-9 (2001)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50091154
PNG
(CHEMBL106901 | [3-(2-Chloro-phenothiazin-10-yl)-pr...)
Show SMILES COc1cc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc23)cc(OC)c1
Show InChI InChI=1S/C26H30ClN2O2S/c1-29(2,18-19-14-21(30-3)17-22(15-19)31-4)13-7-12-28-23-8-5-6-9-25(23)32-26-11-10-20(27)16-24(26)28/h5-6,8-11,14-17H,7,12-13,18H2,1-4H3/q+1
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770n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione reductase


J Med Chem 43: 3148-56 (2000)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50093211
PNG
(CHEMBL308396 | Spermine derivative)
Show SMILES Oc1c(cnc2cc(ccc12)C(F)(F)F)C(=O)NCCCCNCCCNC(=O)c1cnc2cc(ccc2c1O)C(F)(F)F
Show InChI InChI=1S/C29H27F6N5O4/c30-28(31,32)16-4-6-18-22(12-16)39-14-20(24(18)41)26(43)37-10-2-1-8-36-9-3-11-38-27(44)21-15-40-23-13-17(29(33,34)35)5-7-19(23)25(21)42/h4-7,12-15,36H,1-3,8-11H2,(H,37,43)(H,38,44)(H,39,41)(H,40,42)
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850n/an/an/an/an/an/an/an/a



University of Southamton

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of trypanothione reductase enzyme


Bioorg Med Chem Lett 10: 2367-9 (2001)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50019879
PNG
(CHEMBL279905 | [3-(2-Chloro-phenothiazin-10-yl)-pr...)
Show SMILES C[N+](C)(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C18H22ClN2S/c1-21(2,3)12-6-11-20-15-7-4-5-8-17(15)22-18-10-9-14(19)13-16(18)20/h4-5,7-10,13H,6,11-12H2,1-3H3/q+1
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1.10E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione reductase


J Med Chem 43: 3148-56 (2000)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50091157
PNG
((2-Adamantan-1-yl-2-oxo-ethyl)-[3-(2-chloro-phenot...)
Show SMILES C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc12)CC(=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C29H36ClN2OS/c1-32(2,19-28(33)29-16-20-12-21(17-29)14-22(13-20)18-29)11-5-10-31-24-6-3-4-7-26(24)34-27-9-8-23(30)15-25(27)31/h3-4,6-9,15,20-22H,5,10-14,16-19H2,1-2H3/q+1
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1.23E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione reductase


J Med Chem 43: 3148-56 (2000)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50093204
PNG
(4-(1H-Indol-3-yl)-N-(3-{4-[3-(4-1H-indol-3-yl-buty...)
Show SMILES O=C(CCCc1c[nH]c2ccccc12)NCCCNCCCCNCCCNC(=O)CCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C34H48N6O2/c41-33(17-7-11-27-25-39-31-15-3-1-13-29(27)31)37-23-9-21-35-19-5-6-20-36-22-10-24-38-34(42)18-8-12-28-26-40-32-16-4-2-14-30(28)32/h1-4,13-16,25-26,35-36,39-40H,5-12,17-24H2,(H,37,41)(H,38,42)
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1.26E+3n/an/an/an/an/an/an/an/a



University of Southamton

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of trypanothione reductase enzyme


Bioorg Med Chem Lett 10: 2367-9 (2001)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50091153
PNG
(Benzyl-[3-(2-chloro-phenothiazin-10-yl)-propyl]-di...)
Show SMILES C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc12)Cc1ccccc1
Show InChI InChI=1S/C24H26ClN2S/c1-27(2,18-19-9-4-3-5-10-19)16-8-15-26-21-11-6-7-12-23(21)28-24-14-13-20(25)17-22(24)26/h3-7,9-14,17H,8,15-16,18H2,1-2H3/q+1
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1.30E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione reductase


J Med Chem 43: 3148-56 (2000)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50096491
PNG
(CHEMBL85189 | N-(3-Amino-propyl)-N,N'-bis-(3-pheny...)
Show SMILES NCCCN(CCCCN(CCCNCCCc1ccccc1)CCCc1ccccc1)CCCc1ccccc1
Show InChI InChI=1S/C37H56N4/c38-26-15-33-40(31-13-24-36-19-6-2-7-20-36)29-10-11-30-41(32-14-25-37-21-8-3-9-22-37)34-16-28-39-27-12-23-35-17-4-1-5-18-35/h1-9,17-22,39H,10-16,23-34,38H2
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1.38E+3n/an/an/an/an/an/an/an/a



Indiana State University

Curated by ChEMBL


Assay Description
Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi


Bioorg Med Chem Lett 11: 251-4 (2001)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50093207
PNG
((E)-3-(3,4-Dihydroxy-phenyl)-N-[3-(4-{3-[(E)-3-(3,...)
Show SMILES Oc1ccc(\C=C\C(=O)NCCCNCCCCNCCCNC(=O)\C=C\c2ccc(O)c(O)c2)cc1O
Show InChI InChI=1S/C28H38N4O6/c33-23-9-5-21(19-25(23)35)7-11-27(37)31-17-3-15-29-13-1-2-14-30-16-4-18-32-28(38)12-8-22-6-10-24(34)26(36)20-22/h5-12,19-20,29-30,33-36H,1-4,13-18H2,(H,31,37)(H,32,38)/b11-7+,12-8+
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1.39E+3n/an/an/an/an/an/an/an/a



University of Southamton

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of trypanothione reductase enzyme


Bioorg Med Chem Lett 10: 2367-9 (2001)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50091159
PNG
(CHEMBL326458 | [2-(4-Chloro-3-methyl-phenyl)-2-oxo...)
Show SMILES Cc1cc(ccc1Cl)C(=O)C[N+](C)(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C26H27Cl2N2OS/c1-18-15-19(9-11-21(18)28)24(31)17-30(2,3)14-6-13-29-22-7-4-5-8-25(22)32-26-12-10-20(27)16-23(26)29/h4-5,7-12,15-16H,6,13-14,17H2,1-3H3/q+1
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1.43E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione reductase


J Med Chem 43: 3148-56 (2000)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50091156
PNG
((4-Bromo-benzyl)-[3-(2-chloro-phenothiazin-10-yl)-...)
Show SMILES C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc12)Cc1ccc(Br)cc1
Show InChI InChI=1S/C24H25BrClN2S/c1-28(2,17-18-8-10-19(25)11-9-18)15-5-14-27-21-6-3-4-7-23(21)29-24-13-12-20(26)16-22(24)27/h3-4,6-13,16H,5,14-15,17H2,1-2H3/q+1
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1.50E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione reductase


J Med Chem 43: 3148-56 (2000)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50091155
PNG
(CHEMBL323271 | [3-(2-Chloro-phenothiazin-10-yl)-pr...)
Show SMILES C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc12)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H26ClN2S/c1-30(2,23-14-12-20-8-3-4-9-21(20)18-23)17-7-16-29-24-10-5-6-11-26(24)31-27-15-13-22(28)19-25(27)29/h3-6,8-15,18-19H,7,16-17H2,1-2H3/q+1
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1.55E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione reductase


J Med Chem 43: 3148-56 (2000)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50091164
PNG
(CHEMBL106236 | [3-(2-Chloro-phenothiazin-10-yl)-pr...)
Show SMILES C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc12)Cc1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C24H21ClF5N2S/c1-32(2,13-15-20(26)22(28)24(30)23(29)21(15)27)11-5-10-31-16-6-3-4-7-18(16)33-19-9-8-14(25)12-17(19)31/h3-4,6-9,12H,5,10-11,13H2,1-2H3/q+1
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1.67E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione reductase


J Med Chem 43: 3148-56 (2000)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178807
PNG
(3,4-dichloro-N-(3-(5-chloro-2-(phenylthio)phenylam...)
Show SMILES C[N+](C)(CCCNc1cc(Cl)ccc1Sc1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H24Cl3N2S/c1-28(2,18-10-11-20(25)21(26)16-18)14-6-13-27-22-15-17(24)9-12-23(22)29-19-7-4-3-5-8-19/h3-5,7-12,15-16,27H,6,13-14H2,1-2H3/q+1
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1.69E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Linear competitive inhibition of trypanothione reductase from Trypanosoma cruzi using (ZCG.dmapa)2 substrate


J Med Chem 48: 8087-97 (2005)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178807
PNG
(3,4-dichloro-N-(3-(5-chloro-2-(phenylthio)phenylam...)
Show SMILES C[N+](C)(CCCNc1cc(Cl)ccc1Sc1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H24Cl3N2S/c1-28(2,18-10-11-20(25)21(26)16-18)14-6-13-27-22-15-17(24)9-12-23(22)29-19-7-4-3-5-8-19/h3-5,7-12,15-16,27H,6,13-14H2,1-2H3/q+1
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1.70E+3n/an/an/an/an/an/an/an/a



Pontificia Universidad Catolica del Peru

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant trypanothione reductase


Bioorg Med Chem 16: 6689-95 (2008)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50091149
PNG
((4-Chloro-benzyl)-[3-(2-chloro-phenothiazin-10-yl)...)
Show SMILES C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc12)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C24H25Cl2N2S/c1-28(2,17-18-8-10-19(25)11-9-18)15-5-14-27-21-6-3-4-7-23(21)29-24-13-12-20(26)16-22(24)27/h3-4,6-13,16H,5,14-15,17H2,1-2H3/q+1
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1.70E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione reductase


J Med Chem 43: 3148-56 (2000)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50091150
PNG
(CHEMBL323540 | [3-(2-Chloro-phenothiazin-10-yl)-pr...)
Show SMILES Cc1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc23)cc1
Show InChI InChI=1S/C25H28ClN2S/c1-19-9-11-20(12-10-19)18-28(2,3)16-6-15-27-22-7-4-5-8-24(22)29-25-14-13-21(26)17-23(25)27/h4-5,7-14,17H,6,15-16,18H2,1-3H3/q+1
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1.80E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione reductase


J Med Chem 43: 3148-56 (2000)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50170726
PNG
(4,4'-Bis(4-benzyloxy-3-methoxybenzimidoylamino)dic...)
Show SMILES COc1cc(ccc1OCc1ccccc1)C(N)=NC1CCC(CC2CCC(CC2)N=C(N)c2ccc(OCc3ccccc3)c(OC)c2)CC1
Show InChI InChI=1S/C43H52N4O4/c1-48-40-26-34(17-23-38(40)50-28-32-9-5-3-6-10-32)42(44)46-36-19-13-30(14-20-36)25-31-15-21-37(22-16-31)47-43(45)35-18-24-39(41(27-35)49-2)51-29-33-11-7-4-8-12-33/h3-12,17-18,23-24,26-27,30-31,36-37H,13-16,19-22,25,28-29H2,1-2H3,(H2,44,46)(H2,45,47)
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2.00E+3n/an/an/an/an/an/an/an/a



Alma Mater Studiorum-Bologna University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant trypanothione reductase by spectrophotometry


Bioorg Med Chem Lett 19: 3031-5 (2009)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50240625
PNG
(4-(2,3,4,9-Tetrahydro-1H-beta-carbolin-1-yl)-benzo...)
Show SMILES N#Cc1ccc(cc1)C1NCCc2c1[nH]c1ccccc21
Show InChI InChI=1S/C18H15N3/c19-11-12-5-7-13(8-6-12)17-18-15(9-10-20-17)14-3-1-2-4-16(14)21-18/h1-8,17,20-21H,9-10H2
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2.00E+3n/an/an/an/an/an/an/an/a



Pontificia Universidad Catolica del Peru

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant trypanothione reductase


Bioorg Med Chem 16: 6689-95 (2008)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50170726
PNG
(4,4'-Bis(4-benzyloxy-3-methoxybenzimidoylamino)dic...)
Show SMILES COc1cc(ccc1OCc1ccccc1)C(N)=NC1CCC(CC2CCC(CC2)N=C(N)c2ccc(OCc3ccccc3)c(OC)c2)CC1
Show InChI InChI=1S/C43H52N4O4/c1-48-40-26-34(17-23-38(40)50-28-32-9-5-3-6-10-32)42(44)46-36-19-13-30(14-20-36)25-31-15-21-37(22-16-31)47-43(45)35-18-24-39(41(27-35)49-2)51-29-33-11-7-4-8-12-33/h3-12,17-18,23-24,26-27,30-31,36-37H,13-16,19-22,25,28-29H2,1-2H3,(H2,44,46)(H2,45,47)
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2.00E+3n/an/an/an/an/an/an/an/a



Universit£t Heidelberg

Curated by ChEMBL


Assay Description
Inhibitory constant against recombinant Trypanosoma cruzi trypanothione reductase was determined photometrically at 25 degree C in TR assay buffer (4...


J Med Chem 48: 4793-802 (2005)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50170727
PNG
(4,4'-Bis(4-benzyloxy-3-methoxybenzimidoylamino)-di...)
Show SMILES COc1cc(ccc1OCc1ccccc1)C(N)=Nc1ccc(Oc2ccc(cc2)N=C(N)c2ccc(OCc3ccccc3)c(OC)c2)cc1
Show InChI InChI=1S/C42H38N4O5/c1-47-39-25-31(13-23-37(39)49-27-29-9-5-3-6-10-29)41(43)45-33-15-19-35(20-16-33)51-36-21-17-34(18-22-36)46-42(44)32-14-24-38(40(26-32)48-2)50-28-30-11-7-4-8-12-30/h3-26H,27-28H2,1-2H3,(H2,43,45)(H2,44,46)
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2.00E+3n/an/an/an/an/an/an/an/a



Universit£t Heidelberg

Curated by ChEMBL


Assay Description
Inhibitory constant against recombinant Trypanosoma cruzi trypanothione reductase was determined photometrically at 25 degree C in TR assay buffer (4...


J Med Chem 48: 4793-802 (2005)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50170723
PNG
(1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide...)
Show SMILES NC(NC(N)=Nc1ccc(Cl)cc1)=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
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2.00E+3n/an/an/an/an/an/an/an/a



Universit£t Heidelberg

Curated by ChEMBL


Assay Description
Inhibitory constant against recombinant Trypanosoma cruzi trypanothione reductase was determined photometrically at 25 degree C in TR assay buffer (4...


J Med Chem 48: 4793-802 (2005)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50091152
PNG
(CHEMBL106108 | [3-(2-Chloro-phenothiazin-10-yl)-pr...)
Show SMILES C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc12)CC1CCCCC1
Show InChI InChI=1S/C24H32ClN2S/c1-27(2,18-19-9-4-3-5-10-19)16-8-15-26-21-11-6-7-12-23(21)28-24-14-13-20(25)17-22(24)26/h6-7,11-14,17,19H,3-5,8-10,15-16,18H2,1-2H3/q+1
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2.30E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione reductase


J Med Chem 43: 3148-56 (2000)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50091151
PNG
((3-Chloro-benzyl)-[3-(2-chloro-phenothiazin-10-yl)...)
Show SMILES C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc12)Cc1cccc(Cl)c1
Show InChI InChI=1S/C24H25Cl2N2S/c1-28(2,17-18-7-5-8-19(25)15-18)14-6-13-27-21-9-3-4-10-23(21)29-24-12-11-20(26)16-22(24)27/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3/q+1
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2.40E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione reductase


J Med Chem 43: 3148-56 (2000)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50178802
PNG
(4-tert-butyl-N-(3-(5-chloro-2-(phenylthio)phenylam...)
Show SMILES CC(C)(C)c1ccc(cc1)[N+](C)(C)CCCNc1cc(Cl)ccc1Sc1ccccc1
Show InChI InChI=1S/C27H34ClN2S/c1-27(2,3)21-12-15-23(16-13-21)30(4,5)19-9-18-29-25-20-22(28)14-17-26(25)31-24-10-7-6-8-11-24/h6-8,10-17,20,29H,9,18-19H2,1-5H3/q+1
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2.67E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Linear competitive inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate


J Med Chem 48: 8087-97 (2005)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50369578
PNG
(CHEMBL239370)
Show SMILES C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc12)Cc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C24H25ClN3O2S/c1-28(2,17-18-8-11-20(12-9-18)27(29)30)15-5-14-26-21-6-3-4-7-23(21)31-24-13-10-19(25)16-22(24)26/h3-4,6-13,16H,5,14-15,17H2,1-2H3/q+1
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2.98E+3n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione reductase


J Med Chem 43: 3148-56 (2000)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50001888
PNG
((chloropromazine) [3-(2-Chloro-phenothiazin-10-yl)...)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
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3.20E+3n/an/an/an/an/an/an/an/a



Pontificia Universidad Catolica del Peru

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant trypanothione reductase


Bioorg Med Chem 16: 6689-95 (2008)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50096496
PNG
(CHEMBL62048 | N,N'-Bis-(3-amino-propyl)-N,N'-bis-(...)
Show SMILES NCCCN(CCCCN(CCCN)CCCc1ccccc1)CCCc1ccccc1
Show InChI InChI=1S/C28H46N4/c29-19-11-25-31(23-9-17-27-13-3-1-4-14-27)21-7-8-22-32(26-12-20-30)24-10-18-28-15-5-2-6-16-28/h1-6,13-16H,7-12,17-26,29-30H2
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3.48E+3n/an/an/an/an/an/an/an/a



Indiana State University

Curated by ChEMBL


Assay Description
Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi


Bioorg Med Chem Lett 11: 251-4 (2001)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50096493
PNG
(CHEMBL82641 | N,N'-Bis-(3-phenyl-propyl)-N-[3-(3-p...)
Show SMILES C(CCN(CCCNCCCc1ccccc1)CCCc1ccccc1)CNCCCc1ccccc1
Show InChI InChI=1S/C34H49N3/c1-4-16-32(17-5-1)22-12-26-35-25-10-11-29-37(30-14-24-34-20-8-3-9-21-34)31-15-28-36-27-13-23-33-18-6-2-7-19-33/h1-9,16-21,35-36H,10-15,22-31H2
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3.50E+3n/an/an/an/an/an/an/an/a



Indiana State University

Curated by ChEMBL


Assay Description
Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi


Bioorg Med Chem Lett 11: 251-4 (2001)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50096496
PNG
(CHEMBL62048 | N,N'-Bis-(3-amino-propyl)-N,N'-bis-(...)
Show SMILES NCCCN(CCCCN(CCCN)CCCc1ccccc1)CCCc1ccccc1
Show InChI InChI=1S/C28H46N4/c29-19-11-25-31(23-9-17-27-13-3-1-4-14-27)21-7-8-22-32(26-12-20-30)24-10-18-28-15-5-2-6-16-28/h1-6,13-16H,7-12,17-26,29-30H2
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3.50E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the competitive inhibition of trypanothione reduction by recombinant Trypanothione reductase from Trypanosoma cruzi


Bioorg Med Chem Lett 5: 1957-1960 (1995)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50096492
PNG
(CHEMBL84221 | N-{3-[Bis-(3-phenyl-propyl)-amino]-p...)
Show SMILES C(CCNCCCN(CCCc1ccccc1)CCCc1ccccc1)CNCCCNCCCc1ccccc1
Show InChI InChI=1S/C37H56N4/c1-4-17-35(18-5-1)23-12-28-40-30-15-29-38-26-10-11-27-39-31-16-34-41(32-13-24-36-19-6-2-7-20-36)33-14-25-37-21-8-3-9-22-37/h1-9,17-22,38-40H,10-16,23-34H2
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3.62E+3n/an/an/an/an/an/an/an/a



Indiana State University

Curated by ChEMBL


Assay Description
Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi


Bioorg Med Chem Lett 11: 251-4 (2001)

More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50103372
PNG
(CHEMBL378650)
Show SMILES NCCCCN(CCCN)C1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C22H31N3/c23-14-5-6-16-25(17-7-15-24)22-20-10-3-1-8-18(20)12-13-19-9-2-4-11-21(19)22/h1-4,8-11,22H,5-7,12-17,23-24H2
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4.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction of trypanothione disulfide by spectrophotometrically


Citation and Details
More data for this
Ligand-Target Pair
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