BindingDB PrimarySearch

BDBM50229129 4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-(S)-3-benzenesulfonyl-1-phenethyl-allylcarbamoyl)-2-phenyl-ethyl]-amide::4-[(S)-1-((E)-(S)-3-benzenesulfonyl-1-phenethyl-allylcarbamoyl)-2-phenyl-ethylcarbamoyl]-1-methyl-piperazin-1-ium::4-methyl-N-((S)-1-oxo-3-phenyl-1-((S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-ylamino)propan-2-yl)piperazine-1-carboxamide::4-methyl-N-((S)-1-oxo-3-phenyl-1-((S,E)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-ylamino)propan-2-yl)piperazine-1-carboxamide::CHEMBL91704::K-777

SMILES: CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c1ccccc1

InChI Key: InChIKey=RHJLQMVZXQKJKB-JDXGNMNLSA-N

Data: 8 KI 12 IC50

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 21 hits for monomerid = 50229129
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
Rhodesain (Trypanosoma brucei rhodesiense)	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universitat Jaume I Curated by ChEMBL					Assay Description Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate after 15 to 30 mins by fluores...				ACS Med Chem Lett 7: 1073-1076 (2016) Article DOI: 10.1021/acsmedchemlett.6b00276 BindingDB Entry DOI: 10.7270/Q2M32XR1
Universitat Jaume I Curated by ChEMBL					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) 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 Similars	Article PubMed	80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universitat Jaume I Curated by ChEMBL					Assay Description Inhibition of human cathepsin L				ACS Med Chem Lett 7: 1073-1076 (2016) Article DOI: 10.1021/acsmedchemlett.6b00276 BindingDB Entry DOI: 10.7270/Q2M32XR1
Universitat Jaume I Curated by ChEMBL					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) 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 Similars	Article PubMed	80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Irreversible 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
Cruzipain (Trypanosoma cruzi)	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Irreversible 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
Cruzipain (Trypanosoma cruzi)	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain				Bioorg Med Chem Lett 18: 624-8 (2008) Article DOI: 10.1016/j.bmcl.2007.11.070 BindingDB Entry DOI: 10.7270/Q2DN44SC
University of California Curated by ChEMBL					More data for this Ligand-Target Pair
Rhodesain (Trypanosoma brucei rhodesiense)	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain				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 B (Homo sapiens (Human))	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) 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 Similars	Article PubMed	390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universitat Jaume I Curated by ChEMBL					Assay Description Inhibition of human cathepsin B				ACS Med Chem Lett 7: 1073-1076 (2016) Article DOI: 10.1021/acsmedchemlett.6b00276 BindingDB Entry DOI: 10.7270/Q2M32XR1
Universitat Jaume I Curated by ChEMBL					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) 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 Similars	Article PubMed	390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of S£o Paulo Curated by ChEMBL					Assay Description Irreversible 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)	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-AMC as substrate by spectrofluorometric assay				J Med Chem 63: 3298-3316 (2020) Article DOI: 10.1021/acs.jmedchem.9b02078
Texas A&M University Curated by ChEMBL					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University Curated by ChEMBL					Assay Description Inhibition of recombinant human Cathepsin S expressed in Escherichia coli using Cbz-Phe-Arg-AMC as substrate by fluorescence assay				J Med Chem 63: 3298-3316 (2020) Article DOI: 10.1021/acs.jmedchem.9b02078
Texas A&M University Curated by ChEMBL					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) 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 Similars	Article PubMed	n/a	n/a	5.70	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University Curated by ChEMBL					Assay Description Inhibition of human Cathepsin B using Cbz-Phe-Arg-AMC as substrate by fluorescence assay				J Med Chem 63: 3298-3316 (2020) Article DOI: 10.1021/acs.jmedchem.9b02078
Texas A&M University Curated by ChEMBL					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) 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 Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University Curated by ChEMBL					Assay Description Inhibition of human Cathepsin L using Cbz-Phe-Arg-AMC as substrate by fluorescence assay				J Med Chem 63: 3298-3316 (2020) Article DOI: 10.1021/acs.jmedchem.9b02078
Texas A&M University Curated by ChEMBL					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate and measured up to 40 mins by fluorescence assay				J Med Chem 63: 3298-3316 (2020) Article DOI: 10.1021/acs.jmedchem.9b02078
Texas A&M University Curated by ChEMBL					More data for this Ligand-Target Pair
Rhodesain (Trypanosoma brucei rhodesiense)	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Universitat Jaume I Curated by ChEMBL					Assay Description Inhibition of rhodesain				Bioorg Med Chem Lett 17: 6697-700 (2007) Article DOI: 10.1016/j.bmcl.2007.10.056 BindingDB Entry DOI: 10.7270/Q2NG4RG7
Universitat Jaume I Curated by ChEMBL					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Universitat Jaume I Curated by ChEMBL					Assay Description Inhibition of cruzain				Bioorg Med Chem Lett 17: 6697-700 (2007) Article DOI: 10.1016/j.bmcl.2007.10.056 BindingDB Entry DOI: 10.7270/Q2NG4RG7
Universitat Jaume I Curated by ChEMBL					More data for this Ligand-Target Pair
Cathepsin B-Like Cysteine Protease (TbcatB) (Trypanosoma brucei)	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of Trypanosoma brucei Cathepsin B-like protease after 5 mins				Bioorg Med Chem Lett 19: 6218-21 (2009) Article DOI: 10.1016/j.bmcl.2009.08.098 BindingDB Entry DOI: 10.7270/Q26973PF
University of California Curated by ChEMBL					More data for this Ligand-Target Pair
Rhodesain (Trypanosoma brucei rhodesiense)	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of Trypanosoma brucei rhodesiense rhodesain preincubated after 5 mins				Bioorg Med Chem Lett 19: 6218-21 (2009) Article DOI: 10.1016/j.bmcl.2009.08.098 BindingDB Entry DOI: 10.7270/Q26973PF
University of California Curated by ChEMBL					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain after 5 mins				Bioorg Med Chem Lett 19: 6218-21 (2009) Article DOI: 10.1016/j.bmcl.2009.08.098 BindingDB Entry DOI: 10.7270/Q26973PF
University of California Curated by ChEMBL					More data for this Ligand-Target Pair
Rhodesain (Trypanosoma brucei rhodesiense)	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Scripps Florida Curated by ChEMBL					Assay Description Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by fluorescence technique				Bioorg Med Chem Lett 18: 5860-3 (2008) Article DOI: 10.1016/j.bmcl.2008.06.012 BindingDB Entry DOI: 10.7270/Q21N80Z2
Scripps Florida Curated by ChEMBL					More data for this Ligand-Target Pair
Papain (Carica papaya)	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	81	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
TBA					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Scripps Florida Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi recombinant cruzain by fluorescence technique				Bioorg Med Chem Lett 18: 5860-3 (2008) Article DOI: 10.1016/j.bmcl.2008.06.012 BindingDB Entry DOI: 10.7270/Q21N80Z2
Scripps Florida Curated by ChEMBL					More data for this Ligand-Target Pair