Compile Data Set for Download or QSAR

Found 19 hits of ki for UniProtKB: P39051   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50354279 (CHEMBL1836603) Show SMILES CN(C)CCCN1C(c2ccc(C)cc2)c2cc(Cl)ccc2N=C1C |c:24| 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	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50354268 (CHEMBL1836570) Show SMILES CN(C)CC(=O)N1CCN(CCN2C(c3ccccc3)c3cc(Cl)ccc3N=C2C)CC1 |c:29| 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	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50354299 (CHEMBL1836378) Show SMILES CN1CCN(CCN2C(c3ccccc3)c3cc(Cl)ccc3N=C2C)CC1 |c:24| Show InChI InChI=1S/C22H27ClN4/c1-17-24-21-9-8-19(23)16-20(21)22(18-6-4-3-5-7-18)27(17)15-14-26-12-10-25(2)11-13-26/h3-9,16,22H,10-15H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50354257 (CHEMBL1836559) Show SMILES CC1=Nc2ccc(Cl)cc2C(N1CCNC(=O)c1ccco1)c1ccccc1 |t:1| Show InChI InChI=1S/C22H20ClN3O2/c1-15-25-19-10-9-17(23)14-18(19)21(16-6-3-2-4-7-16)26(15)12-11-24-22(27)20-8-5-13-28-20/h2-10,13-14,21H,11-12H2,1H3,(H,24,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	440	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50096500 (CHEMBL86281 | N,N'-Bis-(3-phenyl-propyl)-N,N'-bis-...) Show SMILES C(CCN(CCCNCCCc1ccccc1)CCCc1ccccc1)CN(CCCNCCCc1ccccc1)CCCc1ccccc1 Show InChI InChI=1S/C46H66N4/c1-5-21-43(22-6-1)29-15-33-47-35-19-41-49(39-17-31-45-25-9-3-10-26-45)37-13-14-38-50(40-18-32-46-27-11-4-12-28-46)42-20-36-48-34-16-30-44-23-7-2-8-24-44/h1-12,21-28,47-48H,13-20,29-42H2	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50354279 (CHEMBL1836603) Show SMILES CN(C)CCCN1C(c2ccc(C)cc2)c2cc(Cl)ccc2N=C1C |c:24| 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	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.46E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Mixed type 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 Structure (crystal)
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50354268 (CHEMBL1836570) Show SMILES CN(C)CC(=O)N1CCN(CCN2C(c3ccccc3)c3cc(Cl)ccc3N=C2C)CC1 |c:29| 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	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.78E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Mixed type 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
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50354257 (CHEMBL1836559) Show SMILES CC1=Nc2ccc(Cl)cc2C(N1CCNC(=O)c1ccco1)c1ccccc1 |t:1| Show InChI InChI=1S/C22H20ClN3O2/c1-15-25-19-10-9-17(23)14-18(19)21(16-6-3-2-4-7-16)26(15)12-11-24-22(27)20-8-5-13-28-20/h2-10,13-14,21H,11-12H2,1H3,(H,24,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	2.27E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Mixed type 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 Structure (crystal)
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50485931 (CHEMBL2178999) Show SMILES OC(=O)C(F)(F)F.NCCCCCNCc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1 |t:19| Show InChI InChI=1S/C22H24N2O3/c23-12-4-1-5-13-24-15-16-8-10-17(11-9-16)27-21-14-20(25)18-6-2-3-7-19(18)22(21)26/h2-3,6-11,14,24H,1,4-5,12-13,15,23H2	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bologna Curated by ChEMBL					Assay Description Mixed type inhibition of Trypanosoma brucei TR using varying levels of trypanothione disulfide assessed as inhibition constant for enzyme-inhibitor c...				J Med Chem 55: 10490-500 (2012) Article DOI: 10.1021/jm301112z BindingDB Entry DOI: 10.7270/Q2BC42D7
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50096496 (CHEMBL62048 | N,N'-Bis-(3-amino-propyl)-N,N'-bis-(...) Show SMILES NCCCN(CCCCN(CCCN)CCCc1ccccc1)CCCc1ccccc1 Show InChI InChI=1S/C28H46N4/c29-19-11-25-31(23-9-17-27-13-3-1-4-14-27)21-7-8-22-32(26-12-20-30)24-10-18-28-15-5-2-6-16-28/h1-6,13-16H,7-12,17-26,29-30H2	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50485930 (CHEMBL2179000) Show SMILES OC(=O)C(F)(F)F.NCCCCCNCc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1 |t:19| Show InChI InChI=1S/C26H26N2O3/c27-12-4-1-5-13-28-17-18-8-10-21(11-9-18)31-25-16-24(29)22-14-19-6-2-3-7-20(19)15-23(22)26(25)30/h2-3,6-11,14-16,28H,1,4-5,12-13,17,27H2	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bologna Curated by ChEMBL					Assay Description Mixed type inhibition of Trypanosoma brucei TR using varying levels of trypanothione disulfide assessed as inhibition constant for enzyme-inhibitor c...				J Med Chem 55: 10490-500 (2012) Article DOI: 10.1021/jm301112z BindingDB Entry DOI: 10.7270/Q2BC42D7
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50485930 (CHEMBL2179000) Show SMILES OC(=O)C(F)(F)F.NCCCCCNCc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1 |t:19| Show InChI InChI=1S/C26H26N2O3/c27-12-4-1-5-13-28-17-18-8-10-21(11-9-18)31-25-16-24(29)22-14-19-6-2-3-7-20(19)15-23(22)26(25)30/h2-3,6-11,14-16,28H,1,4-5,12-13,17,27H2	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bologna Curated by ChEMBL					Assay Description Noncompetitive inhibition of Trypanosoma brucei TR using varying levels of trypanothione disulfide by Lineweaver-Burk plot				J Med Chem 55: 10490-500 (2012) Article DOI: 10.1021/jm301112z BindingDB Entry DOI: 10.7270/Q2BC42D7
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50485930 (CHEMBL2179000) Show SMILES OC(=O)C(F)(F)F.NCCCCCNCc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1 |t:19| Show InChI InChI=1S/C26H26N2O3/c27-12-4-1-5-13-28-17-18-8-10-21(11-9-18)31-25-16-24(29)22-14-19-6-2-3-7-20(19)15-23(22)26(25)30/h2-3,6-11,14-16,28H,1,4-5,12-13,17,27H2	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bologna Curated by ChEMBL					Assay Description Mixed type inhibition of Trypanosoma brucei TR using varying levels of trypanothione disulfide assessed as inhibition constant for enzyme-substrate-i...				J Med Chem 55: 10490-500 (2012) Article DOI: 10.1021/jm301112z BindingDB Entry DOI: 10.7270/Q2BC42D7
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50485931 (CHEMBL2178999) Show SMILES OC(=O)C(F)(F)F.NCCCCCNCc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1 |t:19| Show InChI InChI=1S/C22H24N2O3/c23-12-4-1-5-13-24-15-16-8-10-17(11-9-16)27-21-14-20(25)18-6-2-3-7-19(18)22(21)26/h2-3,6-11,14,24H,1,4-5,12-13,15,23H2	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bologna Curated by ChEMBL					Assay Description Mixed type inhibition of Trypanosoma brucei TR using varying levels of trypanothione disulfide assessed as inhibition constant for enzyme-substrate-i...				J Med Chem 55: 10490-500 (2012) Article DOI: 10.1021/jm301112z BindingDB Entry DOI: 10.7270/Q2BC42D7
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50462235 (CHEMBL4244566) Show SMILES NCCCCNCCCN(Cc1ccccc1)Cc1ccccc1 Show InChI InChI=1S/C21H31N3/c22-14-7-8-15-23-16-9-17-24(18-20-10-3-1-4-11-20)19-21-12-5-2-6-13-21/h1-6,10-13,23H,7-9,14-19,22H2	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Paris-Saclay Curated by ChEMBL					Assay Description Mixed-type inhibition of Trypanosoma brucei trypanothione reductase assessed as enzyme-inhibitor complex using varying levels of TS2 as substrate in ...				Eur J Med Chem 150: 655-666 (2018) Article DOI: 10.1016/j.ejmech.2018.02.087 BindingDB Entry DOI: 10.7270/Q22N54ZW
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50096498 (CHEMBL86096 | N,N'-Bis-[3-(3-phenyl-propylamino)-p...) Show SMILES C(CCNCCCNCCCc1ccccc1)CNCCCNCCCc1ccccc1 Show InChI InChI=1S/C28H46N4/c1-3-13-27(14-4-1)17-9-21-31-25-11-23-29-19-7-8-20-30-24-12-26-32-22-10-18-28-15-5-2-6-16-28/h1-6,13-16,29-32H,7-12,17-26H2	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50009371 (1, 12-DB-3-4-3 | CHEMBL81614 | N,N'-Bis-(3-benzyla...) Show SMILES C(CCNCCCNCc1ccccc1)CNCCCNCc1ccccc1 Show InChI InChI=1S/C24H38N4/c1-3-11-23(12-4-1)21-27-19-9-17-25-15-7-8-16-26-18-10-20-28-22-24-13-5-2-6-14-24/h1-6,11-14,25-28H,7-10,15-22H2	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars		1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50462235 (CHEMBL4244566) Show SMILES NCCCCNCCCN(Cc1ccccc1)Cc1ccccc1 Show InChI InChI=1S/C21H31N3/c22-14-7-8-15-23-16-9-17-24(18-20-10-3-1-4-11-20)19-21-12-5-2-6-13-21/h1-6,10-13,23H,7-9,14-19,22H2	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ Paris-Saclay Curated by ChEMBL					Assay Description Mixed-type inhibition of Trypanosoma brucei trypanothione reductase assessed as enzyme-inhibitor-substrate complex using varying levels of TS2 as sub...				Eur J Med Chem 150: 655-666 (2018) Article DOI: 10.1016/j.ejmech.2018.02.087 BindingDB Entry DOI: 10.7270/Q22N54ZW
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma brucei brucei)	BDBM50615382 (CHEMBL211029) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	UniChem		>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair