BindingDB PrimarySearch

BDBM50331787 (S)-N-((S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl)-4-fluoro-4-methyl-2-((S)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)biphenyl-4-yl)ethylamino)pentanamide::CHEMBL1288523

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

InChI Key: InChIKey=RGJONKKMBWPLQS-WIRXVTQYSA-N

Data: 7 IC50

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50331787
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Procathepsin L (Homo sapiens (Human))	BDBM50331787 ((S)-N-((S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human Cat L				Bioorg Med Chem Lett 20: 7444-9 (2010) Article DOI: 10.1016/j.bmcl.2010.10.015 BindingDB Entry DOI: 10.7270/Q29S1R8D
Merck Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50331787 ((S)-N-((S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL 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
Merck Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50331787 ((S)-N-((S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human Cat B in HepG2 cells				Bioorg Med Chem Lett 20: 7444-9 (2010) Article DOI: 10.1016/j.bmcl.2010.10.015 BindingDB Entry DOI: 10.7270/Q29S1R8D
Merck Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50331787 ((S)-N-((S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9	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 human cathepsin B				J Med Chem 62: 10497-10525 (2019) Article DOI: 10.1021/acs.jmedchem.9b00683
University of S£o Paulo Curated by ChEMBL					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50331787 ((S)-N-((S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL 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
University of S£o Paulo Curated by ChEMBL					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50331787 ((S)-N-((S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	49	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 human cathepsin L				J Med Chem 62: 10497-10525 (2019) Article DOI: 10.1021/acs.jmedchem.9b00683
University of S£o Paulo Curated by ChEMBL					More data for this Ligand-Target Pair
Cathepsin F (Homo sapiens (Human))	BDBM50331787 ((S)-N-((S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human Cat F expressed in rabbit HIG82 cells				Bioorg Med Chem Lett 20: 7444-9 (2010) Article DOI: 10.1016/j.bmcl.2010.10.015 BindingDB Entry DOI: 10.7270/Q29S1R8D
Merck Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair