Compile Data Set for Download or QSAR

Found 47 hits of ph data with Target = 'Trypanothione reductase'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Trypanothione reductase (Trypanosoma cruzi)	BDBM50170723 (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 |w:13.14,20.20,23.23,5.5| 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)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/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) Article DOI: 10.1021/jm050027z BindingDB Entry DOI: 10.7270/Q2XK8GB5
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50170726 (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 |w:18.20,30.32,(-1.23,-7.92,;.33,-7.9,;1.12,-9.21,;2.66,-9.19,;3.45,-10.52,;2.7,-11.87,;1.15,-11.89,;.36,-10.56,;-1.16,-10.59,;-1.93,-11.94,;-3.47,-11.96,;-4.22,-13.3,;-5.75,-13.33,;-6.55,-12,;-5.79,-10.66,;-4.28,-10.63,;4.9,-11,;5.23,-12.5,;6.06,-9.97,;7.51,-10.45,;8.65,-9.42,;10.1,-9.89,;10.42,-11.4,;11.89,-11.87,;13.03,-10.84,;14.5,-11.33,;15.64,-10.3,;15.32,-8.79,;13.85,-8.33,;12.71,-9.35,;16.46,-7.77,;17.92,-8.23,;18.25,-9.74,;18.67,-6.88,;20.21,-6.83,;20.95,-5.48,;20.14,-4.16,;20.86,-2.8,;22.4,-2.73,;23.12,-1.38,;22.3,-.08,;23.02,1.3,;24.56,1.37,;25.38,.04,;24.66,-1.33,;18.59,-4.22,;17.78,-2.92,;18.5,-1.57,;17.87,-5.55,;9.28,-12.43,;7.83,-11.95,)| 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)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/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) Article DOI: 10.1021/jm050027z BindingDB Entry DOI: 10.7270/Q2XK8GB5
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50170727 (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 |w:30.32,18.20| 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)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/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) Article DOI: 10.1021/jm050027z BindingDB Entry DOI: 10.7270/Q2XK8GB5
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50170724 (1,8-Bis(4-benzyloxy-3-methoxybenzimidoylamino)octa...) Show SMILES COc1cc(ccc1OCc1ccccc1)C(=N)NCCCCCCCCNC(=N)c1ccc(OCc2ccccc2)c(OC)c1 Show InChI InChI=1S/C38H46N4O4/c1-43-35-25-31(19-21-33(35)45-27-29-15-9-7-10-16-29)37(39)41-23-13-5-3-4-6-14-24-42-38(40)32-20-22-34(36(26-32)44-2)46-28-30-17-11-8-12-18-30/h7-12,15-22,25-26H,3-6,13-14,23-24,27-28H2,1-2H3,(H2,39,41)(H2,40,42)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/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) Article DOI: 10.1021/jm050027z BindingDB Entry DOI: 10.7270/Q2XK8GB5
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50370594 (CHEMBL1794917) Show SMILES N=C(CCCCCCCC(=N)NCC#Cc1ccccc1)NCC#Cc1ccccc1 Show InChI InChI=1S/C27H32N4/c28-26(30-22-12-18-24-14-6-4-7-15-24)20-10-2-1-3-11-21-27(29)31-23-13-19-25-16-8-5-9-17-25/h4-9,14-17H,1-3,10-11,20-23H2,(H2,28,30)(H2,29,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Universit£t Heidelberg Curated by ChEMBL					Assay Description Competitive inhibitory constant against recombinant Trypanosoma cruzi trypanothione reductase was determined photometrically at 25 degree C in TR ass...				J Med Chem 48: 4793-802 (2005) Article DOI: 10.1021/jm050027z BindingDB Entry DOI: 10.7270/Q2XK8GB5
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50170722 (4-[2-(4-Nitro-phenyl)-2-oxo-acetylamino]-piperidin...) Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)C(=O)NC1(CCNCC1)C(=O)NCCNC(=O)Cc1cccc2ccccc12 Show InChI InChI=1S/C28H29N5O6/c34-24(18-21-6-3-5-19-4-1-2-7-23(19)21)30-16-17-31-27(37)28(12-14-29-15-13-28)32-26(36)25(35)20-8-10-22(11-9-20)33(38)39/h1-11,29H,12-18H2,(H,30,34)(H,31,37)(H,32,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	6.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/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) Article DOI: 10.1021/jm050027z BindingDB Entry DOI: 10.7270/Q2XK8GB5
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM28349 (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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.63E+4	n/a	n/a	n/a	n/a	7.5	22
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 (2-[(3aR,7aS)-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-...) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=O)N(CC(=O)Nc1ccccc1Sc1ccc(Cl)cc1)C2=O |c:3| 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+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.5	22
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 (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)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.5	22
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 ((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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.5	22
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 (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)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.5	22
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 (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)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.44E+4	n/a	n/a	n/a	n/a	7.5	22
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 ((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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.5	22
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 ((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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.15E+4	n/a	n/a	n/a	n/a	7.5	22
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 (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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.67E+4	n/a	n/a	n/a	n/a	7.5	22
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 ((2R,7S)-18-chloro-3,3-dimethyl-14-thia-3-azatetrac...) Show SMILES [H][C@@]12CCC[N+](C)(C)[C@@]1([H])c1cc(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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.53E+4	n/a	n/a	n/a	n/a	7.5	22
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 (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 |w:15.16,(11.28,-8.11,;12.82,-8.11,;12.05,-6.78,;12.82,-5.44,;12.05,-4.11,;12.82,-2.77,;14.36,-2.77,;15.13,-4.11,;14.36,-5.44,;12.82,-9.65,;14.15,-10.42,;15.49,-9.65,;15.49,-8.11,;14.15,-7.34,;16.82,-10.42,;16.82,-11.96,;18.15,-12.73,;19.49,-11.96,;19.49,-10.42,;20.82,-12.73,;20.82,-14.27,;22.15,-15.04,;19.49,-15.04,;19.49,-16.58,;18.15,-17.35,;18.15,-18.89,;19.49,-19.66,;20.82,-18.89,;20.82,-17.35,;18.15,-14.27,;16.82,-15.04,)| 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.52E+4	n/a	n/a	n/a	n/a	7.5	22
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 (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 |t:8| 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.5	22
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 brucei brucei)	BDBM28341 ((9aR)-2-[3-(2-chloro-10H-phenothiazin-10-yl)-3-oxo...) Show SMILES [H][C@]12CCCC[NH+]1CC[NH+](CCC(=O)N1c3ccccc3Sc3ccc(Cl)cc13)C2 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	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.19E+4	n/a	n/a	n/a	n/a	7.5	22
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 brucei brucei)	BDBM28343 (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	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.5	22
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 brucei brucei)	BDBM28344 (4-carbamoyl-1-({[2-(phenylsulfanyl)phenyl]carbamoy...) Show SMILES NC(=O)C1(CC[NH+](CC(=O)Nc2ccccc2Sc2ccccc2)CC1)[NH+]1CCCCC1 |(16,-3.68,;17.33,-2.91,;16.56,-1.57,;18.66,-3.68,;20,-4.45,;20,-5.99,;18.66,-6.76,;17.89,-8.09,;18.66,-9.42,;20.2,-9.42,;17.89,-10.76,;18.66,-12.09,;20.2,-12.09,;20.97,-13.42,;20.2,-14.76,;18.66,-14.76,;17.89,-13.42,;16.35,-13.42,;15.58,-14.76,;16.35,-16.09,;15.58,-17.43,;14.04,-17.43,;13.27,-16.09,;14.04,-14.76,;17.33,-5.99,;17.33,-4.45,;19.43,-2.34,;19.43,-.8,;20.77,-.03,;22.1,-.8,;22.1,-2.34,;20.77,-3.11,)| 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	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.5	22
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 brucei brucei)	BDBM28345 (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	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.5	22
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 brucei brucei)	BDBM28346 (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 |wU:8.8,(17.65,-5.9,;19.18,-6.02,;19.85,-7.41,;19.73,-8.94,;21.01,-9.81,;22.39,-9.14,;22.51,-7.61,;21.24,-6.74,;23.06,-10.53,;24.6,-10.53,;25.56,-11.73,;27.09,-11.24,;28.27,-12.32,;27.92,-13.88,;26.38,-14.34,;25.22,-13.23,;23.83,-13.9,;22.45,-13.23,;21.29,-14.34,;19.75,-13.88,;19.39,-12.32,;17.92,-11.86,;20.58,-11.24,;22.1,-11.73,)| 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	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.60E+4	n/a	n/a	n/a	n/a	7.5	22
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 brucei brucei)	BDBM28347 (3-(10H-phenothiazin-10-ylmethyl)-1-azabicyclo[2.2....) Show SMILES C(C1C[NH+]2CCC1CC2)N1c2ccccc2Sc2ccccc12 |THB:0:1:5.4:7.8,(14.51,-5.48,;15.79,-4.74,;17.21,-5.13,;17.6,-2.22,;20.16,-.74,;19.42,.54,;16.17,-1.84,;14.72,-.36,;16,.37,;14.51,-6.96,;15.79,-7.7,;17.11,-6.91,;18.45,-7.67,;18.45,-9.21,;17.11,-9.97,;15.79,-9.18,;14.51,-9.92,;13.22,-9.18,;11.9,-9.97,;10.56,-9.21,;10.56,-7.67,;11.9,-6.91,;13.22,-7.7,)| 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	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.43E+4	n/a	n/a	n/a	n/a	7.5	22
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 brucei brucei)	BDBM28348 ((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 |TLB:7:1:18:5.8.4,6:5:18:1.19.2,THB:2:3:8:1.19.7,2:1:8:3.18.4,0:1:8:3.18.4,0:1:18:5.8.4| 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?	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.5	22
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 brucei brucei)	BDBM28349 (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	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.69E+4	n/a	n/a	n/a	n/a	7.5	22
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 brucei brucei)	BDBM28350 (2-[(3aR,7aS)-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-...) Show SMILES [H][C@@]12CC=CC[C@]1([H])C(=O)N(CC(=O)Nc1ccccc1Sc1ccc(Cl)cc1)C2=O |c:3| 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+	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.5	22
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 brucei brucei)	BDBM28351 (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)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.5	22
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 brucei brucei)	BDBM28352 ((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	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.5	22
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 ((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 |TLB:7:1:18:5.8.4,6:5:18:1.19.2,THB:2:3:8:1.19.7,2:1:8:3.18.4,0:1:8:3.18.4,0:1:18:5.8.4| 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?	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.5	22
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 (3-(10H-phenothiazin-10-ylmethyl)-1-azabicyclo[2.2....) Show SMILES C(C1C[NH+]2CCC1CC2)N1c2ccccc2Sc2ccccc12 |THB:0:1:5.4:7.8,(14.51,-5.48,;15.79,-4.74,;17.21,-5.13,;17.6,-2.22,;20.16,-.74,;19.42,.54,;16.17,-1.84,;14.72,-.36,;16,.37,;14.51,-6.96,;15.79,-7.7,;17.11,-6.91,;18.45,-7.67,;18.45,-9.21,;17.11,-9.97,;15.79,-9.18,;14.51,-9.92,;13.22,-9.18,;11.9,-9.97,;10.56,-9.21,;10.56,-7.67,;11.9,-6.91,;13.22,-7.7,)| 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.18E+4	n/a	n/a	n/a	n/a	7.5	22
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 (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 |wU:8.8,(17.65,-5.9,;19.18,-6.02,;19.85,-7.41,;19.73,-8.94,;21.01,-9.81,;22.39,-9.14,;22.51,-7.61,;21.24,-6.74,;23.06,-10.53,;24.6,-10.53,;25.56,-11.73,;27.09,-11.24,;28.27,-12.32,;27.92,-13.88,;26.38,-14.34,;25.22,-13.23,;23.83,-13.9,;22.45,-13.23,;21.29,-14.34,;19.75,-13.88,;19.39,-12.32,;17.92,-11.86,;20.58,-11.24,;22.1,-11.73,)| 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.91E+4	n/a	n/a	n/a	n/a	7.5	22
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 (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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.87E+4	n/a	n/a	n/a	n/a	7.5	22
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 (4-carbamoyl-1-({[2-(phenylsulfanyl)phenyl]carbamoy...) Show SMILES NC(=O)C1(CC[NH+](CC(=O)Nc2ccccc2Sc2ccccc2)CC1)[NH+]1CCCCC1 |(16,-3.68,;17.33,-2.91,;16.56,-1.57,;18.66,-3.68,;20,-4.45,;20,-5.99,;18.66,-6.76,;17.89,-8.09,;18.66,-9.42,;20.2,-9.42,;17.89,-10.76,;18.66,-12.09,;20.2,-12.09,;20.97,-13.42,;20.2,-14.76,;18.66,-14.76,;17.89,-13.42,;16.35,-13.42,;15.58,-14.76,;16.35,-16.09,;15.58,-17.43,;14.04,-17.43,;13.27,-16.09,;14.04,-14.76,;17.33,-5.99,;17.33,-4.45,;19.43,-2.34,;19.43,-.8,;20.77,-.03,;22.1,-.8,;22.1,-2.34,;20.77,-3.11,)| 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.5	22
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)	BDBM28341 ((9aR)-2-[3-(2-chloro-10H-phenothiazin-10-yl)-3-oxo...) Show SMILES [H][C@]12CCCC[NH+]1CC[NH+](CCC(=O)N1c3ccccc3Sc3ccc(Cl)cc13)C2 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.54E+4	n/a	n/a	n/a	n/a	7.5	22
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 (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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.5	22
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 (Crithidia fasciculata)	BDBM85444 (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 |r| 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.22E+5	n/a	n/a	n/a	n/a	7.8	25
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) Article DOI: 10.3109/14756369809035823 BindingDB Entry DOI: 10.7270/Q29Z93FJ
					More data for this Ligand-Target Pair
Trypanothione reductase (Crithidia fasciculata)	BDBM85444 (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 |r| 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.35E+5	n/a	n/a	n/a	n/a	7.8	25
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) Article DOI: 10.3109/14756369809035823 BindingDB Entry DOI: 10.7270/Q29Z93FJ
					More data for this Ligand-Target Pair
Trypanothione reductase (Crithidia fasciculata)	BDBM85442 (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 |r| 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.80E+4	n/a	n/a	n/a	n/a	7.8	25
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) Article DOI: 10.3109/14756369809035823 BindingDB Entry DOI: 10.7270/Q29Z93FJ
					More data for this Ligand-Target Pair
Trypanothione reductase (Crithidia fasciculata)	BDBM50241641 ((+)-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 |r| 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.50E+4	n/a	n/a	n/a	n/a	7.8	25
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) Article DOI: 10.3109/14756369809035823 BindingDB Entry DOI: 10.7270/Q29Z93FJ
					More data for this Ligand-Target Pair
Trypanothione reductase (Crithidia fasciculata)	BDBM85440 (Lindoldhamine (R,R)) Show SMILES COc1cc2CCN[C@H](Cc3ccc(Oc4cc(C[C@H]5NCCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O |r| 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.70E+4	n/a	n/a	n/a	n/a	7.8	25
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) Article DOI: 10.3109/14756369809035823 BindingDB Entry DOI: 10.7270/Q29Z93FJ
					More data for this Ligand-Target Pair
Trypanothione reductase (Crithidia fasciculata)	BDBM85446 (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 |r| 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.03E+5	n/a	n/a	n/a	n/a	7.8	25
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) Article DOI: 10.3109/14756369809035823 BindingDB Entry DOI: 10.7270/Q29Z93FJ
					More data for this Ligand-Target Pair
Trypanothione reductase (Crithidia fasciculata)	BDBM50292467 (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 |r| 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.00E+4	n/a	n/a	n/a	n/a	7.8	25
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) Article DOI: 10.3109/14756369809035823 BindingDB Entry DOI: 10.7270/Q29Z93FJ
					More data for this Ligand-Target Pair
Trypanothione reductase (Crithidia fasciculata)	BDBM50242977 (CHEMBL500862 | Cepharanthine | cepharantine) Show SMILES COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(Oc5c6OCOc6cc6CCN(C)[C@@H](Cc7ccc(Oc1c2)cc7)c56)cc34 |r| 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	7.8	25
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) Article DOI: 10.3109/14756369809035823 BindingDB Entry DOI: 10.7270/Q29Z93FJ
					More data for this Ligand-Target Pair
Trypanothione reductase (Crithidia fasciculata)	BDBM41947 ((-)-BEBEERINE | MLS000069827 | SMR000058852 | bebe...) Show SMILES [H][C@@]12Cc3ccc(Oc4c(O)c(OC)cc5CCN(C)[C@]([H])(Cc6ccc(O)c(Oc7cc1c(CCN2C)cc7OC)c6)c45)cc3 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.00E+4	n/a	n/a	n/a	n/a	7.8	25
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) Article DOI: 10.3109/14756369809035823 BindingDB Entry DOI: 10.7270/Q29Z93FJ
					More data for this Ligand-Target Pair
Trypanothione reductase (Crithidia fasciculata)	BDBM85441 (Daphnoline (R,S)) Show SMILES COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6NCCc7cc(OC)c(Oc(c1O)c23)cc67)ccc5O)cc4 |r| 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a	7.8	25
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) Article DOI: 10.3109/14756369809035823 BindingDB Entry DOI: 10.7270/Q29Z93FJ
					More data for this Ligand-Target Pair
Trypanothione reductase (Crithidia fasciculata)	BDBM85443 (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 |r| 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.00E+4	n/a	n/a	n/a	n/a	7.8	25
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) Article DOI: 10.3109/14756369809035823 BindingDB Entry DOI: 10.7270/Q29Z93FJ
					More data for this Ligand-Target Pair