Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Trypanothione reductase' and Ligand = 'BDBM28346'   

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)	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 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