BindingDB PrimarySearch

BDBM12042 (2R,3R)-3-{[(1S)-1-[(4-carbamimidamidobutyl)carbamoyl]-3-methylbutyl]carbamoyl}oxirane-2-carboxylic acid::E-64::L-trans-3-Carboxyoxiran-2-carbonyl-L-leucylagmatine::N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE::trans-Epoxysuccinyl-L-leucylamido(4-guanidino)butane

SMILES: [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H]-1-[#8]-[#6@H]-1-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7]

InChI Key: InChIKey=LTLYEAJONXGNFG-HBNTYKKESA-N

Data: 1 KI 5 IC50

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 12042
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
Cathepsin K (Homo sapiens (Human))	BDBM12042 ((2R,3R)-3-{[(1S)-1-[(4-carbamimidamidobutyl)carbam...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem Similars	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
MSD Animal Health Innovation GmbH Curated by ChEMBL					Assay Description Inhibition of human cathepsin K by gelatin zymographic analysis				J Med Chem 56: 1478-90 (2013) Article DOI: 10.1021/jm3013932 BindingDB Entry DOI: 10.7270/Q2W09774
MSD Animal Health Innovation GmbH Curated by ChEMBL					More data for this Ligand-Target Pair
Falcipain 2 (Plasmodium falciparum)	BDBM12042 ((2R,3R)-3-{[(1S)-1-[(4-carbamimidamidobutyl)carbam...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a	n/a
The University of Sydney Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum N-terminal His6-tagged falcipain-2 (35 residues) expressed in Escherichia coli M15 pREP4 using Z-Lue-Arg-AMC as s...				J Med Chem 62: 5562-5578 (2019) Article DOI: 10.1021/acs.jmedchem.9b00504
The University of Sydney Curated by ChEMBL					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM12042 ((2R,3R)-3-{[(1S)-1-[(4-carbamimidamidobutyl)carbam...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Instituto Oswaldo Cruz Curated by ChEMBL					Assay Description Irreversible inhibition of Trypanosoma cruzi cruzipain				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111610
Instituto Oswaldo Cruz Curated by ChEMBL					More data for this Ligand-Target Pair
Cysteine protease falcipain-3 (Plasmodium falciparum)	BDBM12042 ((2R,3R)-3-{[(1S)-1-[(4-carbamimidamidobutyl)carbam...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	136	n/a	n/a	n/a	n/a	n/a	n/a
The University of Sydney Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum N-terminal His-tagged falcipain-3 (33 residues) expressed in Escherichia coli M15 pREP4 using Z-Leu-Arg-AMC as su...				J Med Chem 62: 5562-5578 (2019) Article DOI: 10.1021/acs.jmedchem.9b00504
The University of Sydney Curated by ChEMBL					More data for this Ligand-Target Pair
Falcipain-2 (Plasmodium falciparum)	BDBM12042 ((2R,3R)-3-{[(1S)-1-[(4-carbamimidamidobutyl)carbam...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	5.5	22
Universidad Central de Venezuela					Assay Description The substrate peptide terminating in AMC is processed by falcipain-2 with or without inhibitors, and the accumulation of AMC was monitored in a Labsy...				J Med Chem 48: 3654-8 (2005) Article DOI: 10.1021/jm058208o BindingDB Entry DOI: 10.7270/Q2GF0RRD
Universidad Central de Venezuela					More data for this Ligand-Target Pair
Cysteine protease falcipain-2 (Plasmodium falciparum)	BDBM12042 ((2R,3R)-3-{[(1S)-1-[(4-carbamimidamidobutyl)carbam...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.72E+4	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincubated for 30 min followed by substrate addition measured after 30 min...				Bioorg Med Chem 25: 6467-6478 (2017) Article DOI: 10.1016/j.bmc.2017.10.017 BindingDB Entry DOI: 10.7270/Q2D50QJX
					More data for this Ligand-Target Pair