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Found 545 hits Enz. Inhib. hit(s) with Target = 'Trypanothione reductase'   
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)
BDBM28341
PNG
((9aR)-2-[3-(2-chloro-10H-phenothiazin-10-yl)-3-oxo...)
Show SMILES Clc1ccc2Sc3ccccc3N(C(=O)CC[NH+]3CC[NH+]4CCCC[C@@H]4C3)c2c1
Show InChI InChI=1S/C23H26ClN3OS/c24-17-8-9-22-20(15-17)27(19-6-1-2-7-21(19)29-22)23(28)10-12-25-13-14-26-11-4-3-5-18(26)16-25/h1-2,6-9,15,18H,3-5,10-14,16H2/p+2/t18-/m1/s1
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n/an/a 3.54E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM28343
PNG
(4-phenyl-1-({[2-(phenylsulfanyl)phenyl]carbamoyl}m...)
Show SMILES O=C(C[NH+]1CCN(CC1)c1ccccc1)Nc1ccccc1Sc1ccccc1
Show InChI InChI=1S/C24H25N3OS/c28-24(19-26-15-17-27(18-16-26)20-9-3-1-4-10-20)25-22-13-7-8-14-23(22)29-21-11-5-2-6-12-21/h1-14H,15-19H2,(H,25,28)/p+1
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)
BDBM28352
PNG
((1S)-1-(naphthalen-2-ylcarbamoyl)pentane-1,5-bis(a...)
Show SMILES [NH3+]CCCC[C@H]([NH3+])C(=O)Nc1ccc2ccccc2c1
Show InChI InChI=1S/C16H21N3O/c17-10-4-3-7-15(18)16(20)19-14-9-8-12-5-1-2-6-13(12)11-14/h1-2,5-6,8-9,11,15H,3-4,7,10,17-18H2,(H,19,20)/p+2/t15-/m0/s1
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)
BDBM28351
PNG
(2-{2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl}-N-[2...)
Show SMILES O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccccc1Sc1ccccc1
Show InChI InChI=1S/C23H25N3O3S/c27-20(16-26-21(28)23(25-22(26)29)14-8-1-2-9-15-23)24-18-12-6-7-13-19(18)30-17-10-4-3-5-11-17/h3-7,10-13H,1-2,8-9,14-16H2,(H,24,27)(H,25,29)
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)
BDBM28350
PNG
(2-[(3aR,7aS)-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-...)
Show SMILES Clc1ccc(Sc2ccccc2NC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
Show InChI InChI=1S/C22H19ClN2O3S/c23-14-9-11-15(12-10-14)29-19-8-4-3-7-18(19)24-20(26)13-25-21(27)16-5-1-2-6-17(16)22(25)28/h1-4,7-12,16-17H,5-6,13H2,(H,24,26)/t16-,17+
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)
BDBM28349
PNG
(N-methyl-N-({[2-(phenylsulfanyl)phenyl]carbamoyl}m...)
Show SMILES C[NH+](CC(=O)Nc1ccccc1Sc1ccccc1)C1CCCCC1
Show InChI InChI=1S/C21H26N2OS/c1-23(17-10-4-2-5-11-17)16-21(24)22-19-14-8-9-15-20(19)25-18-12-6-3-7-13-18/h3,6-9,12-15,17H,2,4-5,10-11,16H2,1H3,(H,22,24)/p+1
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n/an/a 4.69E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)
BDBM28348
PNG
((5R,7S)-3-[(3-bromophenyl)methyl]-5,7-dimethyl-1,3...)
Show SMILES C[C@@]12C[NH+]3C[C@@](C)(C1)C[N+](Cc1cccc(Br)c1)(C3)C2
Show InChI InChI=1S/C17H24BrN2/c1-16-8-17(2)10-19(9-16)13-20(11-16,12-17)7-14-4-3-5-15(18)6-14/h3-6H,7-13H2,1-2H3/q+1/p+1/t16-,17+,20?
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)
BDBM28347
PNG
(3-(10H-phenothiazin-10-ylmethyl)-1-azabicyclo[2.2....)
Show SMILES C(C1C[NH+]2CCC1CC2)N1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2/p+1
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n/an/a 5.43E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)
BDBM28346
PNG
(1-[(9S)-6-chloro-2-thiatricyclo[9.4.0.0^{3,8}]pent...)
Show SMILES CC[NH+]1CC[NH+](CC1)[C@H]1Cc2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C20H23ClN2S/c1-2-22-9-11-23(12-10-22)18-13-15-5-3-4-6-19(15)24-20-8-7-16(21)14-17(18)20/h3-8,14,18H,2,9-13H2,1H3/p+2/t18-/m0/s1
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n/an/a 3.60E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)
BDBM28345
PNG
(1-[2-(2-chloro-10H-phenothiazin-10-yl)-2-oxoethyl]...)
Show SMILES Clc1ccc2Sc3ccccc3N(C(=O)C[NH+]3CCCCCC3)c2c1
Show InChI InChI=1S/C20H21ClN2OS/c21-15-9-10-19-17(13-15)23(16-7-3-4-8-18(16)25-19)20(24)14-22-11-5-1-2-6-12-22/h3-4,7-10,13H,1-2,5-6,11-12,14H2/p+1
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)
BDBM28344
PNG
(4-carbamoyl-1-({[2-(phenylsulfanyl)phenyl]carbamoy...)
Show SMILES NC(=O)C1(CC[NH+](CC(=O)Nc2ccccc2Sc2ccccc2)CC1)[NH+]1CCCCC1
Show InChI InChI=1S/C25H32N4O2S/c26-24(31)25(29-15-7-2-8-16-29)13-17-28(18-14-25)19-23(30)27-21-11-5-6-12-22(21)32-20-9-3-1-4-10-20/h1,3-6,9-12H,2,7-8,13-19H2,(H2,26,31)(H,27,30)/p+2
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)
BDBM28343
PNG
(4-phenyl-1-({[2-(phenylsulfanyl)phenyl]carbamoyl}m...)
Show SMILES O=C(C[NH+]1CCN(CC1)c1ccccc1)Nc1ccccc1Sc1ccccc1
Show InChI InChI=1S/C24H25N3OS/c28-24(19-26-15-17-27(18-16-26)20-9-3-1-4-10-20)25-22-13-7-8-14-23(22)29-21-11-5-2-6-12-21/h1-14H,15-19H2,(H,25,28)/p+1
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM28344
PNG
(4-carbamoyl-1-({[2-(phenylsulfanyl)phenyl]carbamoy...)
Show SMILES NC(=O)C1(CC[NH+](CC(=O)Nc2ccccc2Sc2ccccc2)CC1)[NH+]1CCCCC1
Show InChI InChI=1S/C25H32N4O2S/c26-24(31)25(29-15-7-2-8-16-29)13-17-28(18-14-25)19-23(30)27-21-11-5-6-12-22(21)32-20-9-3-1-4-10-20/h1,3-6,9-12H,2,7-8,13-19H2,(H2,26,31)(H,27,30)/p+2
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM28345
PNG
(1-[2-(2-chloro-10H-phenothiazin-10-yl)-2-oxoethyl]...)
Show SMILES Clc1ccc2Sc3ccccc3N(C(=O)C[NH+]3CCCCCC3)c2c1
Show InChI InChI=1S/C20H21ClN2OS/c21-15-9-10-19-17(13-15)23(16-7-3-4-8-18(16)25-19)20(24)14-22-11-5-1-2-6-12-22/h3-4,7-10,13H,1-2,5-6,11-12,14H2/p+1
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n/an/a 7.87E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM28346
PNG
(1-[(9S)-6-chloro-2-thiatricyclo[9.4.0.0^{3,8}]pent...)
Show SMILES CC[NH+]1CC[NH+](CC1)[C@H]1Cc2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C20H23ClN2S/c1-2-22-9-11-23(12-10-22)18-13-15-5-3-4-6-19(15)24-20-8-7-16(21)14-17(18)20/h3-8,14,18H,2,9-13H2,1H3/p+2/t18-/m0/s1
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n/an/a 2.91E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM28347
PNG
(3-(10H-phenothiazin-10-ylmethyl)-1-azabicyclo[2.2....)
Show SMILES C(C1C[NH+]2CCC1CC2)N1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2/p+1
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n/an/a 2.18E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM28348
PNG
((5R,7S)-3-[(3-bromophenyl)methyl]-5,7-dimethyl-1,3...)
Show SMILES C[C@@]12C[NH+]3C[C@@](C)(C1)C[N+](Cc1cccc(Br)c1)(C3)C2
Show InChI InChI=1S/C17H24BrN2/c1-16-8-17(2)10-19(9-16)13-20(11-16,12-17)7-14-4-3-5-15(18)6-14/h3-6H,7-13H2,1-2H3/q+1/p+1/t16-,17+,20?
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM28349
PNG
(N-methyl-N-({[2-(phenylsulfanyl)phenyl]carbamoyl}m...)
Show SMILES C[NH+](CC(=O)Nc1ccccc1Sc1ccccc1)C1CCCCC1
Show InChI InChI=1S/C21H26N2OS/c1-23(17-10-4-2-5-11-17)16-21(24)22-19-14-8-9-15-20(19)25-18-12-6-3-7-13-18/h3,6-9,12-15,17H,2,4-5,10-11,16H2,1H3,(H,22,24)/p+1
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n/an/a 5.63E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM28350
PNG
(2-[(3aR,7aS)-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-...)
Show SMILES Clc1ccc(Sc2ccccc2NC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
Show InChI InChI=1S/C22H19ClN2O3S/c23-14-9-11-15(12-10-14)29-19-8-4-3-7-18(19)24-20(26)13-25-21(27)16-5-1-2-6-17(16)22(25)28/h1-4,7-12,16-17H,5-6,13H2,(H,24,26)/t16-,17+
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM28351
PNG
(2-{2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl}-N-[2...)
Show SMILES O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccccc1Sc1ccccc1
Show InChI InChI=1S/C23H25N3O3S/c27-20(16-26-21(28)23(25-22(26)29)14-8-1-2-9-15-23)24-18-12-6-7-13-19(18)30-17-10-4-3-5-11-17/h3-7,10-13H,1-2,8-9,14-16H2,(H,24,27)(H,25,29)
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM28352
PNG
((1S)-1-(naphthalen-2-ylcarbamoyl)pentane-1,5-bis(a...)
Show SMILES [NH3+]CCCC[C@H]([NH3+])C(=O)Nc1ccc2ccccc2c1
Show InChI InChI=1S/C16H21N3O/c17-10-4-3-7-15(18)16(20)19-14-9-8-12-5-1-2-6-13(12)11-14/h1-2,5-6,8-9,11,15H,3-4,7,10,17-18H2,(H,19,20)/p+2/t15-/m0/s1
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM28353
PNG
(1-(4-methylphenyl)-5-oxo-N-[2-(phenylsulfanyl)phen...)
Show SMILES Cc1ccc(cc1)N1CC(CC1=O)C(=O)Nc1ccccc1Sc1ccccc1
Show InChI InChI=1S/C24H22N2O2S/c1-17-11-13-19(14-12-17)26-16-18(15-23(26)27)24(28)25-21-9-5-6-10-22(21)29-20-7-3-2-4-8-20/h2-14,18H,15-16H2,1H3,(H,25,28)
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM28354
PNG
(2-{6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-y...)
Show SMILES CC1CCCCC11NC(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)C1=O
Show InChI InChI=1S/C23H25N3O3S/c1-16-9-7-8-14-23(16)21(28)26(22(29)25-23)15-20(27)24-18-12-5-6-13-19(18)30-17-10-3-2-4-11-17/h2-6,10-13,16H,7-9,14-15H2,1H3,(H,24,27)(H,25,29)
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n/an/a 8.44E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM28355
PNG
((2S)-2-benzenesulfonamido-N-[2-(phenylsulfanyl)phe...)
Show SMILES C[C@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1Sc1ccccc1
Show InChI InChI=1S/C21H20N2O3S2/c1-16(23-28(25,26)18-12-6-3-7-13-18)21(24)22-19-14-8-9-15-20(19)27-17-10-4-2-5-11-17/h2-16,23H,1H3,(H,22,24)/t16-/m0/s1
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM28356
PNG
((3R)-1-methyl-3-[(10R)-9-oxa-2-thiatricyclo[9.4.0....)
Show SMILES C[NH+]1CCC[C@H](C[C@H]2Oc3ccccc3Sc3ccccc23)C1
Show InChI InChI=1S/C20H23NOS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)23-20-11-5-3-9-17(20)22-18/h2-5,8-11,15,18H,6-7,12-14H2,1H3/p+1/t15-,18-/m1/s1
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n/an/a 1.15E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM28357
PNG
(ZINC00347760, 26 | {3-[(10S)-2,9-dithiatricyclo[9....)
Show SMILES C[NH+](C)CCC[C@@H]1Sc2ccccc2Sc2ccccc12
Show InChI InChI=1S/C18H21NS2/c1-19(2)13-7-12-16-14-8-3-4-9-15(14)20-17-10-5-6-11-18(17)21-16/h3-6,8-11,16H,7,12-13H2,1-2H3/p+1/t16-/m0/s1
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n/an/a 3.67E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM28358
PNG
((2R,7S)-18-chloro-3,3-dimethyl-14-thia-3-azatetrac...)
Show SMILES C[N+]1(C)CCC[C@@H]2[C@@H]1c1cc(Cl)ccc1Sc1ccccc21
Show InChI InChI=1S/C19H21ClNS/c1-21(2)11-5-7-15-14-6-3-4-8-17(14)22-18-10-9-13(20)12-16(18)19(15)21/h3-4,6,8-10,12,15,19H,5,7,11H2,1-2H3/q+1/t15-,19+/m0/s1
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n/an/a 7.53E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM28359
PNG
(1-benzyl-4-[(E)-[(1-cyclohexyl-2,4,6-trioxo-1,3-di...)
Show SMILES C[N+]1(Cc2ccccc2)CCC(CC1)NC=C1C(=O)NC(=O)N(C2CCCCC2)C1=O
Show InChI InChI=1S/C24H32N4O3/c1-28(17-18-8-4-2-5-9-18)14-12-19(13-15-28)25-16-21-22(29)26-24(31)27(23(21)30)20-10-6-3-7-11-20/h2,4-5,8-9,16,19-20H,3,6-7,10-15,17H2,1H3,(H-,25,26,29,30,31)/p+1
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n/an/a 4.52E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM28360
PNG
(4-[(4S)-4-[(3-chlorophenyl)carbamoyl]-6-oxo-1,4,5,...)
Show SMILES C[NH+]1CCN(CC1)C1=N[C@@H](CC(=O)N1)C(=O)Nc1cccc(Cl)c1
Show InChI InChI=1S/C16H20ClN5O2/c1-21-5-7-22(8-6-21)16-19-13(10-14(23)20-16)15(24)18-12-4-2-3-11(17)9-12/h2-4,9,13H,5-8,10H2,1H3,(H,18,24)(H,19,20,23)/p+1/t13-/m0/s1
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n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)
BDBM28341
PNG
((9aR)-2-[3-(2-chloro-10H-phenothiazin-10-yl)-3-oxo...)
Show SMILES Clc1ccc2Sc3ccccc3N(C(=O)CC[NH+]3CC[NH+]4CCCC[C@@H]4C3)c2c1
Show InChI InChI=1S/C23H26ClN3OS/c24-17-8-9-22-20(15-17)27(19-6-1-2-7-21(19)29-22)23(28)10-12-25-13-14-26-11-4-3-5-18(26)16-25/h1-2,6-9,15,18H,3-5,10-14,16H2/p+2/t18-/m1/s1
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n/an/a 3.19E+4n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione Reductase (TR)


(Crithidia fasciculata)
BDBM41947
PNG
((-)-BEBEERINE | MLS000069827 | SMR000058852 | bebe...)
Show SMILES COc1cc2CCN(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@@H](Cc7ccc(Oc(c1O)c23)cc7)N(C)CCc6cc5OC)c4
Show InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m1/s1
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n/an/a 6.00E+4n/an/an/an/a7.825



ORSTOM



Assay Description
Crithidia fasciculata trypanothione reductase (cfTR) was purifed from E.coli using the expression system. The activity of the cfTR was observed from...


J Enzym Inhib 13: 1-9 (1998)


BindingDB Entry DOI: 10.7270/Q29Z93FJ
More data for this
Ligand-Target Pair
Trypanothione Reductase (TR)


(Crithidia fasciculata)
BDBM85441
PNG
(Daphnoline (R,S))
Show SMILES COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6NCCc7cc(OC)c(Oc(c1O)c23)cc67)ccc5O)cc4
Show InChI InChI=1S/C35H36N2O6/c1-37-13-11-23-18-32(41-3)34(39)35-33(23)27(37)15-20-4-7-24(8-5-20)42-29-16-21(6-9-28(29)38)14-26-25-19-31(43-35)30(40-2)17-22(25)10-12-36-26/h4-9,16-19,26-27,36,38-39H,10-15H2,1-3H3/t26-,27+/m1/s1
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n/an/a 5.00E+4n/an/an/an/a7.825



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Assay Description
Crithidia fasciculata trypanothione reductase (cfTR) was purifed from E.coli using the expression system. The activity of the cfTR was observed from...


J Enzym Inhib 13: 1-9 (1998)


BindingDB Entry DOI: 10.7270/Q29Z93FJ
More data for this
Ligand-Target Pair
Trypanothione Reductase (TR)


(Crithidia fasciculata)
BDBM50241641
PNG
((+)-Homoaromoline | CHEMBL509855 | Homoaromoline |...)
Show SMILES COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(Oc5c(O)c(OC)cc6CCN(C)[C@@H](Cc7ccc(Oc1c2)cc7)c56)cc34
Show InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)17-23-8-11-30(41-3)32(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1
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n/an/a 5.50E+4n/an/an/an/a7.825



ORSTOM



Assay Description
Crithidia fasciculata trypanothione reductase (cfTR) was purifed from E.coli using the expression system. The activity of the cfTR was observed from...


J Enzym Inhib 13: 1-9 (1998)


BindingDB Entry DOI: 10.7270/Q29Z93FJ
More data for this
Ligand-Target Pair
Trypanothione Reductase (TR)


(Crithidia fasciculata)
BDBM85442
PNG
(Gyrocarpine (S,R))
Show SMILES COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(Oc5c(OC)c(O)cc6CCN(C)[C@@H](Cc7ccc(Oc1c2)cc7)c56)cc34
Show InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-20-32(42-4)34-21-27(24)28(38)17-23-8-11-31(41-3)33(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)19-30(40)36(43-5)37(35)45-34/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1
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n/an/a 5.80E+4n/an/an/an/a7.825



ORSTOM



Assay Description
Crithidia fasciculata trypanothione reductase (cfTR) was purifed from E.coli using the expression system. The activity of the cfTR was observed from...


J Enzym Inhib 13: 1-9 (1998)


BindingDB Entry DOI: 10.7270/Q29Z93FJ
More data for this
Ligand-Target Pair
Trypanothione Reductase (TR)


(Crithidia fasciculata)
BDBM85444
PNG
(CHEMBL506025 | Isotetrandrine (R,S) | Pheanthine (...)
Show SMILES COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(OC)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34
Show InChI InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m0/s1
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n/an/a 2.35E+5n/an/an/an/a7.825



ORSTOM



Assay Description
Crithidia fasciculata trypanothione reductase (cfTR) was purifed from E.coli using the expression system. The activity of the cfTR was observed from...


J Enzym Inhib 13: 1-9 (1998)


BindingDB Entry DOI: 10.7270/Q29Z93FJ
More data for this
Ligand-Target Pair
Trypanothione Reductase (TR)


(Crithidia fasciculata)
BDBM85440
PNG
(Lindoldhamine (R,R))
Show SMILES COc1cc2CCN[C@H](Cc3ccc(Oc4cc(C[C@H]5NCCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O
Show InChI InChI=1S/C34H36N2O6/c1-40-32-16-22-9-11-35-27(25(22)18-30(32)38)13-20-3-6-24(7-4-20)42-34-15-21(5-8-29(34)37)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h3-8,15-19,27-28,35-39H,9-14H2,1-2H3/t27-,28-/m1/s1
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n/an/a 2.70E+4n/an/an/an/a7.825



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Assay Description
Crithidia fasciculata trypanothione reductase (cfTR) was purifed from E.coli using the expression system. The activity of the cfTR was observed from...


J Enzym Inhib 13: 1-9 (1998)


BindingDB Entry DOI: 10.7270/Q29Z93FJ
More data for this
Ligand-Target Pair
Trypanothione Reductase (TR)


(Crithidia fasciculata)
BDBM85446
PNG
(Cycleanine (R,R))
Show SMILES COc1cc2CCN(C)[C@@H]3Cc4ccc(Oc5c(OC)c(OC)cc6CCN(C)[C@H](Cc7ccc(Oc(c1OC)c23)cc7)c56)cc4
Show InChI InChI=1S/C38H42N2O6/c1-39-17-15-25-21-31(41-3)35(43-5)37-33(25)29(39)19-23-7-11-28(12-8-23)46-38-34-26(22-32(42-4)36(38)44-6)16-18-40(2)30(34)20-24-9-13-27(45-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3/t29-,30-/m1/s1
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n/an/a 3.03E+5n/an/an/an/a7.825



ORSTOM



Assay Description
Crithidia fasciculata trypanothione reductase (cfTR) was purifed from E.coli using the expression system. The activity of the cfTR was observed from...


J Enzym Inhib 13: 1-9 (1998)


BindingDB Entry DOI: 10.7270/Q29Z93FJ
More data for this
Ligand-Target Pair
Trypanothione Reductase (TR)


(Crithidia fasciculata)
BDBM85443
PNG
(Limacine (R,R))
Show SMILES COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(O)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34
Show InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1
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n/an/a 9.00E+4n/an/an/an/a7.825



ORSTOM



Assay Description
Crithidia fasciculata trypanothione reductase (cfTR) was purifed from E.coli using the expression system. The activity of the cfTR was observed from...


J Enzym Inhib 13: 1-9 (1998)


BindingDB Entry DOI: 10.7270/Q29Z93FJ
More data for this
Ligand-Target Pair
Trypanothione Reductase (TR)


(Crithidia fasciculata)
BDBM50292467
PNG
(Antioquine | Antioquine (S,R) | CHEMBL446564 | CHE...)
Show SMILES COc1cc2CCN(C)[C@H]3Cc4ccc(OC)c(c4)-c4cc(C[C@H]5N(C)CCc6cc(OC)c(Oc(c1O)c23)cc56)ccc4O
Show InChI InChI=1S/C37H40N2O6/c1-38-12-10-23-18-32(43-4)33-20-25(23)28(38)16-21-6-8-30(40)26(14-21)27-15-22(7-9-31(27)42-3)17-29-35-24(11-13-39(29)2)19-34(44-5)36(41)37(35)45-33/h6-9,14-15,18-20,28-29,40-41H,10-13,16-17H2,1-5H3/t28-,29+/m1/s1
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n/an/a 6.00E+4n/an/an/an/a7.825



ORSTOM



Assay Description
Crithidia fasciculata trypanothione reductase (cfTR) was purifed from E.coli using the expression system. The activity of the cfTR was observed from...


J Enzym Inhib 13: 1-9 (1998)


BindingDB Entry DOI: 10.7270/Q29Z93FJ
More data for this
Ligand-Target Pair
Trypanothione Reductase (TR)


(Crithidia fasciculata)
BDBM50242977
PNG
(CHEMBL500862 | Cepharanthine | cepharantine)
Show SMILES COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(Oc5c6OCOc6cc6CCN(C)[C@@H](Cc7ccc(Oc1c2)cc7)c56)cc34
Show InChI InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29-/m0/s1
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n/an/a 1.50E+4n/an/an/an/a7.825



ORSTOM



Assay Description
Crithidia fasciculata trypanothione reductase (cfTR) was purifed from E.coli using the expression system. The activity of the cfTR was observed from...


J Enzym Inhib 13: 1-9 (1998)


BindingDB Entry DOI: 10.7270/Q29Z93FJ
More data for this
Ligand-Target Pair
Trypanothione Reductase (TR)


(Crithidia fasciculata)
BDBM85444
PNG
(CHEMBL506025 | Isotetrandrine (R,S) | Pheanthine (...)
Show SMILES COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(OC)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34
Show InChI InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m0/s1
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n/an/a 1.22E+5n/an/an/an/a7.825



ORSTOM



Assay Description
Crithidia fasciculata trypanothione reductase (cfTR) was purifed from E.coli using the expression system. The activity of the cfTR was observed from...


J Enzym Inhib 13: 1-9 (1998)


BindingDB Entry DOI: 10.7270/Q29Z93FJ
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)


Article DOI: 10.1016/s0960-894x(00)00471-6
BindingDB Entry DOI: 10.7270/Q2HH6KKC
More data for this
Ligand-Target Pair
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)


Article DOI: 10.1016/s0960-894x(00)00471-6
BindingDB Entry DOI: 10.7270/Q2HH6KKC
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)


Article DOI: 10.1021/jm000156+
BindingDB Entry DOI: 10.7270/Q2R78FXC
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)


Article DOI: 10.1021/jm050819t
BindingDB Entry DOI: 10.7270/Q2V69J65
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)


Article DOI: 10.1016/s0960-894x(00)00643-0
BindingDB Entry DOI: 10.7270/Q2FQ9VVV
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)


Article DOI: 10.1021/jm050819t
BindingDB Entry DOI: 10.7270/Q2V69J65
More data for this
Ligand-Target Pair
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)
BDBM50354279
PNG
(CHEMBL1836603)
Show SMILES CN(C)CCCN1C(c2ccc(C)cc2)c2cc(Cl)ccc2N=C1C
Show InChI InChI=1S/C21H26ClN3/c1-15-6-8-17(9-7-15)21-19-14-18(22)10-11-20(19)23-16(2)25(21)13-5-12-24(3)4/h6-11,14,21H,5,12-13H2,1-4H3
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190n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by Lineweaver burk method


J Med Chem 54: 6514-30 (2011)


Article DOI: 10.1021/jm200312v
BindingDB Entry DOI: 10.7270/Q2G73F4P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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

Article DOI: 10.1016/j.bmc.2015.01.018
BindingDB Entry DOI: 10.7270/Q27P9166
More data for this
Ligand-Target Pair
Trypanothione Reductase (TryR)


(Trypanosoma brucei brucei)
BDBM50354268
PNG
(CHEMBL1836570)
Show SMILES CN(C)CC(=O)N1CCN(CCN2C(c3ccccc3)c3cc(Cl)ccc3N=C2C)CC1
Show InChI InChI=1S/C25H32ClN5O/c1-19-27-23-10-9-21(26)17-22(23)25(20-7-5-4-6-8-20)31(19)16-13-29-11-14-30(15-12-29)24(32)18-28(2)3/h4-10,17,25H,11-16,18H2,1-3H3
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270n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by Lineweaver burk method


J Med Chem 54: 6514-30 (2011)


Article DOI: 10.1021/jm200312v
BindingDB Entry DOI: 10.7270/Q2G73F4P
More data for this
Ligand-Target Pair
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