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Compile Data Set for Download or QSAR

Found 19 hits of ph data 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)
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


(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)
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