Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Cruzipain' and Ligand = 'BDBM50331787'   

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
Cruzipain (Trypanosoma cruzi)	BDBM50331787 ((S)-N-((S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl...) Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccc(cc1F)C#N)C#N |r| Show InChI InChI=1S/C31H29F5N4O3S/c1-30(2,33)16-27(29(41)39-24(18-38)15-23-5-4-19(17-37)14-26(23)32)40-28(31(34,35)36)22-8-6-20(7-9-22)21-10-12-25(13-11-21)44(3,42)43/h4-14,24,27-28,40H,15-16H2,1-3H3,(H,39,41)/t24-,27-,28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of trypanosoma cruzi Cruzipain				Bioorg Med Chem Lett 20: 7444-9 (2010) Article DOI: 10.1016/j.bmcl.2010.10.015 BindingDB Entry DOI: 10.7270/Q29S1R8D
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50331787 ((S)-N-((S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl...) Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccc(cc1F)C#N)C#N |r| Show InChI InChI=1S/C31H29F5N4O3S/c1-30(2,33)16-27(29(41)39-24(18-38)15-23-5-4-19(17-37)14-26(23)32)40-28(31(34,35)36)22-8-6-20(7-9-22)21-10-12-25(13-11-21)44(3,42)43/h4-14,24,27-28,40H,15-16H2,1-3H3,(H,39,41)/t24-,27-,28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Reversible inhibition of Trypanosoma cruzi cruzipain				J Med Chem 62: 10497-10525 (2019) Article DOI: 10.1021/acs.jmedchem.9b00683 BindingDB Entry DOI: 10.7270/Q2K93BT1
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50331787 ((S)-N-((S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl...) Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccc(cc1F)C#N)C#N |r| Show InChI InChI=1S/C31H29F5N4O3S/c1-30(2,33)16-27(29(41)39-24(18-38)15-23-5-4-19(17-37)14-26(23)32)40-28(31(34,35)36)22-8-6-20(7-9-22)21-10-12-25(13-11-21)44(3,42)43/h4-14,24,27-28,40H,15-16H2,1-3H3,(H,39,41)/t24-,27-,28-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2021.116365 BindingDB Entry DOI: 10.7270/Q2QZ2G27
					More data for this Ligand-Target Pair