Compile Data Set for Download or QSAR

Found 11 hits with Last Name = 'fennie' and Initial = 'mw'   

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)	BDBM50096495 (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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	151	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2FQ9VVV
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	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 KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	614	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2FQ9VVV
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50096491 (CHEMBL85189 | N-(3-Amino-propyl)-N,N'-bis-(3-pheny...) Show SMILES NCCCN(CCCCN(CCCNCCCc1ccccc1)CCCc1ccccc1)CCCc1ccccc1 Show InChI InChI=1S/C37H56N4/c38-26-15-33-40(31-13-24-36-19-6-2-7-20-36)29-10-11-30-41(32-14-25-37-21-8-3-9-22-37)34-16-28-39-27-12-23-35-17-4-1-5-18-35/h1-9,17-22,39H,10-16,23-34,38H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.38E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2FQ9VVV
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	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 KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.48E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2FQ9VVV
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50096493 (CHEMBL82641 | N,N'-Bis-(3-phenyl-propyl)-N-[3-(3-p...) Show SMILES C(CCN(CCCNCCCc1ccccc1)CCCc1ccccc1)CNCCCc1ccccc1 Show InChI InChI=1S/C34H49N3/c1-4-16-32(17-5-1)22-12-26-35-25-10-11-29-37(30-14-24-34-20-8-3-9-21-34)31-15-28-36-27-13-23-33-18-6-2-7-19-33/h1-9,16-21,35-36H,10-15,22-31H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2FQ9VVV
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50096492 (CHEMBL84221 | N-{3-[Bis-(3-phenyl-propyl)-amino]-p...) Show SMILES C(CCNCCCN(CCCc1ccccc1)CCCc1ccccc1)CNCCCNCCCc1ccccc1 Show InChI InChI=1S/C37H56N4/c1-4-17-35(18-5-1)23-12-28-40-30-15-29-38-26-10-11-27-39-31-16-34-41(32-13-24-36-19-6-2-7-20-36)33-14-25-37-21-8-3-9-22-37/h1-9,17-22,38-40H,10-16,23-34H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.62E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2FQ9VVV
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50096501 (CHEMBL85198 | N*1*-(3-Phenyl-propyl)-N*1*-[3-(3-ph...) Show SMILES NCCCCN(CCCNCCCc1ccccc1)CCCc1ccccc1 Show InChI InChI=1S/C25H39N3/c26-18-7-8-21-28(22-10-17-25-14-5-2-6-15-25)23-11-20-27-19-9-16-24-12-3-1-4-13-24/h1-6,12-15,27H,7-11,16-23,26H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.67E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2FQ9VVV
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50096494 (CHEMBL310207 | N,N'-Bis-{3-[bis-(3-phenyl-propyl)-...) Show SMILES C(CCN(CCCN(CCCc1ccccc1)CCCc1ccccc1)CCCc1ccccc1)CN(CCCN(CCCc1ccccc1)CCCc1ccccc1)CCCc1ccccc1 Show InChI InChI=1S/C64H86N4/c1-7-29-59(30-8-1)41-21-49-65(55-27-57-67(51-23-43-61-33-11-3-12-34-61)52-24-44-62-35-13-4-14-36-62)47-19-20-48-66(50-22-42-60-31-9-2-10-32-60)56-28-58-68(53-25-45-63-37-15-5-16-38-63)54-26-46-64-39-17-6-18-40-64/h1-18,29-40H,19-28,41-58H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.03E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2FQ9VVV
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	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 KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.23E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2FQ9VVV
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50096499 (CHEMBL85964 | N*1*-(3-Amino-propyl)-N*1*-(3-phenyl...) Show SMILES NCCCCN(CCCN)CCCc1ccccc1 Show InChI InChI=1S/C16H29N3/c17-11-4-5-13-19(15-7-12-18)14-6-10-16-8-2-1-3-9-16/h1-3,8-9H,4-7,10-15,17-18H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.41E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2FQ9VVV
					More data for this Ligand-Target Pair
Trypanothione reductase (Trypanosoma cruzi)	BDBM50096497 (CHEMBL85779 | N-(3-Amino-propyl)-N'-[3-(3-phenyl-p...) Show SMILES NCCCNCCCCNCCCNCCCc1ccccc1 Show InChI InChI=1S/C19H36N4/c20-12-7-16-21-13-4-5-14-22-17-8-18-23-15-6-11-19-9-2-1-3-10-19/h1-3,9-10,21-23H,4-8,11-18,20H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.76E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2FQ9VVV
					More data for this Ligand-Target Pair