BindingDB PrimarySearch

BDBM16510 (2S,3S)-3-[[(1S)-1-(isoamylcarbamoyl)-3-methyl-butyl]carbamoyl]oxirane-2-carboxylic acid::(2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxidanylidene-pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid::(2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid::(2S,3S)-3-[[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-oxomethyl]-2-oxiranecarboxylic acid::(2S,3S)-3-{[(1S)-3-methyl-1-[(3-methylbutyl)carbamoyl]butyl]carbamoyl}oxirane-2-carboxylic acid::CHEMBL418661::E-64C::HO-tES-Leu-NH-CH2-CH2CH(CH3)2::MLS000028693::SMR000058872::cid_123664::epoxysuccinyl derivative E64c

SMILES: CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(O)=O

InChI Key: InChIKey=SCMSYZJDIQPSDI-SRVKXCTJSA-N

Data: 2 KI 5 IC50

PDB links: 3 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 16510
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 B (Homo sapiens (Human))	BDBM16510 ((2S,3S)-3-[[(1S)-1-(isoamylcarbamoyl)-3-methyl-but...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	3.36	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Chemical Laboratory (CSIR-NCL) Curated by ChEMBL					Assay Description Inhibition of cathepsin B				Bioorg Med Chem 19: 7129-35 (2011) Article DOI: 10.1016/j.bmc.2011.09.058 BindingDB Entry DOI: 10.7270/Q2KW5GGT
National Chemical Laboratory (CSIR-NCL) Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Papain (Carica papaya)	BDBM16510 ((2S,3S)-3-[[(1S)-1-(isoamylcarbamoyl)-3-methyl-but...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	6.8	n/a
University of Wisconsin Curated by ChEMBL					Assay Description Kinetic constant Apparent binding constant (Ki`) for the inhibition of papain conducted in 0.1 M phosphate, pH 6.8, at 30 degree C				J Med Chem 39: 3357-66 (1996) Article DOI: 10.1021/jm950445b BindingDB Entry DOI: 10.7270/Q2B56HTP
University of Wisconsin Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Procathepsin L (Homo sapiens (Human))	BDBM16510 ((2S,3S)-3-[[(1S)-1-(isoamylcarbamoyl)-3-methyl-but...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	PCBioAssay	n/a	n/a	3.61	n/a	n/a	n/a	n/a	n/a	n/a
PCMD Curated by PubChem BioAssay					Assay Description Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...				PubChem Bioassay (2008) BindingDB Entry DOI: 10.7270/Q27D2SJC
PCMD Curated by PubChem BioAssay					More data for this Ligand-Target Pair
Calpain1 (Homo sapiens (Human))	BDBM16510 ((2S,3S)-3-[[(1S)-1-(isoamylcarbamoyl)-3-methyl-but...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
State University of New York Health Science Center Curated by ChEMBL					Assay Description The ability of compound to inhibit calpain in a preparation of lysed platelets was measured with a caseinolytic assay(assay 1)				J Med Chem 35: 2048-54 (1992) BindingDB Entry DOI: 10.7270/Q27M094H
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM16510 ((2S,3S)-3-[[(1S)-1-(isoamylcarbamoyl)-3-methyl-but...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	PDB PCBioAssay	n/a	n/a	1.53	n/a	n/a	n/a	n/a	6.8	23
PCMD Curated by PubChem BioAssay					Assay Description Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...				PubChem Bioassay (2008) BindingDB Entry DOI: 10.7270/Q25T3HTJ
PCMD Curated by PubChem BioAssay					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin B (Bos taurus (bovine))	BDBM16510 ((2S,3S)-3-[[(1S)-1-(isoamylcarbamoyl)-3-methyl-but...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	6.0	40
Osaka University of Pharmaceutical Sciences					Assay Description Inhibitory activities (IC50, concentration of 50% inhibition) of compounds for bovine CB in vitro were determined by monitoring the cleavage of fluor...				J Mol Biol 362: 979-93 (2006) Article DOI: 10.1016/j.jmb.2006.07.070 BindingDB Entry DOI: 10.7270/Q2DF6PGN
Osaka University of Pharmaceutical Sciences					More data for this Ligand-Target Pair				3D Structure (crystal)
Procathepsin L (Homo sapiens (Human))	BDBM16510 ((2S,3S)-3-[[(1S)-1-(isoamylcarbamoyl)-3-methyl-but...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	PCBioAssay	n/a	n/a	<1.63	n/a	n/a	n/a	n/a	n/a	n/a
PCMD Curated by PubChem BioAssay					Assay Description Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...				PubChem Bioassay (2009) BindingDB Entry DOI: 10.7270/Q2WH2NDV
PCMD Curated by PubChem BioAssay					More data for this Ligand-Target Pair