Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Cruzipain' and Ligand = 'BDBM50114608'   

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)	BDBM50114608 ((1E)-1-(3,4-dichlorophenyl)propan-1-one thiosemica...) Show SMILES CCC(=NNC(N)=S)c1ccc(Cl)c(Cl)c1 |w:3.3| Show InChI InChI=1S/C10H11Cl2N3S/c1-2-9(14-15-10(13)16)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H3,13,15,16)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
University of California-San Francisco Curated by ChEMBL					Assay Description Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein				J Med Chem 45: 2695-707 (2002) BindingDB Entry DOI: 10.7270/Q2ZP45FM
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50114608 ((1E)-1-(3,4-dichlorophenyl)propan-1-one thiosemica...) Show SMILES CCC(=NNC(N)=S)c1ccc(Cl)c(Cl)c1 |w:3.3| Show InChI InChI=1S/C10H11Cl2N3S/c1-2-9(14-15-10(13)16)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H3,13,15,16)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116708 BindingDB Entry DOI: 10.7270/Q2P55SKK
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50114608 ((1E)-1-(3,4-dichlorophenyl)propan-1-one thiosemica...) Show SMILES CCC(=NNC(N)=S)c1ccc(Cl)c(Cl)c1 |w:3.3| Show InChI InChI=1S/C10H11Cl2N3S/c1-2-9(14-15-10(13)16)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H3,13,15,16)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116708 BindingDB Entry DOI: 10.7270/Q2P55SKK
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50114608 ((1E)-1-(3,4-dichlorophenyl)propan-1-one thiosemica...) Show SMILES CCC(=NNC(N)=S)c1ccc(Cl)c(Cl)c1 |w:3.3| Show InChI InChI=1S/C10H11Cl2N3S/c1-2-9(14-15-10(13)16)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H3,13,15,16)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
University of California-San Francisco Curated by ChEMBL					Assay Description Inhibitory concentration against cruzain of Trypanosoma cruzi				Bioorg Med Chem Lett 15: 121-3 (2004) Article DOI: 10.1016/j.bmcl.2004.10.023 BindingDB Entry DOI: 10.7270/Q2BV7G4K
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50114608 ((1E)-1-(3,4-dichlorophenyl)propan-1-one thiosemica...) Show SMILES CCC(=NNC(N)=S)c1ccc(Cl)c(Cl)c1 |w:3.3| Show InChI InChI=1S/C10H11Cl2N3S/c1-2-9(14-15-10(13)16)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H3,13,15,16)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	69	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116708 BindingDB Entry DOI: 10.7270/Q2P55SKK
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50114608 ((1E)-1-(3,4-dichlorophenyl)propan-1-one thiosemica...) Show SMILES CCC(=NNC(N)=S)c1ccc(Cl)c(Cl)c1 |w:3.3| Show InChI InChI=1S/C10H11Cl2N3S/c1-2-9(14-15-10(13)16)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H3,13,15,16)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116708 BindingDB Entry DOI: 10.7270/Q2P55SKK
					More data for this Ligand-Target Pair