Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50035087   

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)	BDBM50093208 (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)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	76	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2HH6KKC
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50240622 (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)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	PubMed	76	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2HH6KKC
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50093209 (2-(5-Methoxy-1H-indol-3-yl)-N-[3-(4-{3-[2-(5-metho...) Show SMILES COc1ccc2[nH]cc(CC(=O)NCCCNCCCCNCCCNC(=O)Cc3c[nH]c4ccc(OC)cc34)c2c1 Show InChI InChI=1S/C32H44N6O4/c1-41-25-7-9-29-27(19-25)23(21-37-29)17-31(39)35-15-5-13-33-11-3-4-12-34-14-6-16-36-32(40)18-24-22-38-30-10-8-26(42-2)20-28(24)30/h7-10,19-22,33-34,37-38H,3-6,11-18H2,1-2H3,(H,35,39)(H,36,40)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2HH6KKC
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50093210 (3-(1H-Indol-3-yl)-N-(3-{4-[3-(2-1H-indol-3-yl-acet...) Show SMILES O=C(CCc1c[nH]c2ccccc12)NCCCNCCCCNCCCNC(=O)Cc1c[nH]c2ccccc12 Show InChI InChI=1S/C31H42N6O2/c38-30(14-13-24-22-36-28-11-3-1-9-26(24)28)34-19-7-17-32-15-5-6-16-33-18-8-20-35-31(39)21-25-23-37-29-12-4-2-10-27(25)29/h1-4,9-12,22-23,32-33,36-37H,5-8,13-21H2,(H,34,38)(H,35,39)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2HH6KKC
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50093205 (2-(1H-Indol-3-yl)-N-(3-{4-[3-(2-1H-indol-3-yl-acet...) Show SMILES O=C(Cc1c[nH]c2ccccc12)NCCCNCCCCNCCCNC(=O)Cc1c[nH]c2ccccc12 Show InChI InChI=1S/C30H40N6O2/c37-29(19-23-21-35-27-11-3-1-9-25(23)27)33-17-7-15-31-13-5-6-14-32-16-8-18-34-30(38)20-24-22-36-28-12-4-2-10-26(24)28/h1-4,9-12,21-22,31-32,35-36H,5-8,13-20H2,(H,33,37)(H,34,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2HH6KKC
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50093206 (CHEMBL78036 | Spermine derivative) Show SMILES Oc1c(cnc2cc(ccc12)C(F)(F)F)C(=O)NCCCNCCCCNCCCNC(=O)c1cnc2cc(ccc2c1O)C(F)(F)F Show InChI InChI=1S/C32H34F6N6O4/c33-31(34,35)19-5-7-21-25(15-19)43-17-23(27(21)45)29(47)41-13-3-11-39-9-1-2-10-40-12-4-14-42-30(48)24-18-44-26-16-20(32(36,37)38)6-8-22(26)28(24)46/h5-8,15-18,39-40H,1-4,9-14H2,(H,41,47)(H,42,48)(H,43,45)(H,44,46)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	750	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2HH6KKC
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50093211 (CHEMBL308396 | Spermine derivative) Show SMILES Oc1c(cnc2cc(ccc12)C(F)(F)F)C(=O)NCCCCNCCCNC(=O)c1cnc2cc(ccc2c1O)C(F)(F)F Show InChI InChI=1S/C29H27F6N5O4/c30-28(31,32)16-4-6-18-22(12-16)39-14-20(24(18)41)26(43)37-10-2-1-8-36-9-3-11-38-27(44)21-15-40-23-13-17(29(33,34)35)5-7-19(23)25(21)42/h4-7,12-15,36H,1-3,8-11H2,(H,37,43)(H,38,44)(H,39,41)(H,40,42)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	850	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2HH6KKC
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50093204 (4-(1H-Indol-3-yl)-N-(3-{4-[3-(4-1H-indol-3-yl-buty...) Show SMILES O=C(CCCc1c[nH]c2ccccc12)NCCCNCCCCNCCCNC(=O)CCCc1c[nH]c2ccccc12 Show InChI InChI=1S/C34H48N6O2/c41-33(17-7-11-27-25-39-31-15-3-1-13-29(27)31)37-23-9-21-35-19-5-6-20-36-22-10-24-38-34(42)18-8-12-28-26-40-32-16-4-2-14-30(28)32/h1-4,13-16,25-26,35-36,39-40H,5-12,17-24H2,(H,37,41)(H,38,42)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2HH6KKC
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50093207 ((E)-3-(3,4-Dihydroxy-phenyl)-N-[3-(4-{3-[(E)-3-(3,...) Show SMILES Oc1ccc(\C=C\C(=O)NCCCNCCCCNCCCNC(=O)\C=C\c2ccc(O)c(O)c2)cc1O Show InChI InChI=1S/C28H38N4O6/c33-23-9-5-21(19-25(23)35)7-11-27(37)31-17-3-15-29-13-1-2-14-30-16-4-18-32-28(38)12-8-22-6-10-24(34)26(36)20-22/h5-12,19-20,29-30,33-36H,1-4,13-18H2,(H,31,37)(H,32,38)/b11-7+,12-8+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	1.39E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2HH6KKC
					More data for this Ligand-Target Pair
Glutathione reductase, mitochondrial (Homo sapiens (Human))	BDBM50093207 ((E)-3-(3,4-Dihydroxy-phenyl)-N-[3-(4-{3-[(E)-3-(3,...) Show SMILES Oc1ccc(\C=C\C(=O)NCCCNCCCCNCCCNC(=O)\C=C\c2ccc(O)c(O)c2)cc1O Show InChI InChI=1S/C28H38N4O6/c33-23-9-5-21(19-25(23)35)7-11-27(37)31-17-3-15-29-13-1-2-14-30-16-4-18-32-28(38)12-8-22-6-10-24(34)26(36)20-22/h5-12,19-20,29-30,33-36H,1-4,13-18H2,(H,31,37)(H,32,38)/b11-7+,12-8+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	>1.00E+7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Southamton Curated by ChEMBL					Assay Description The compound was evaluated for inhibition of human Glutathione reductase				Bioorg Med Chem Lett 10: 2367-9 (2001) BindingDB Entry DOI: 10.7270/Q2HH6KKC
					More data for this Ligand-Target Pair