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
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
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Cathepsin B (Homo sapiens (Human)) | BDBM16510 ((2S,3S)-3-[[(1S)-1-(isoamylcarbamoyl)-3-methyl-but...) | 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 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Papain (Carica papaya) | BDBM16510 ((2S,3S)-3-[[(1S)-1-(isoamylcarbamoyl)-3-methyl-but...) | 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 | |||||||||||
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...) | 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 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Calpain1 (Homo sapiens (Human)) | BDBM16510 ((2S,3S)-3-[[(1S)-1-(isoamylcarbamoyl)-3-methyl-but...) | 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...) | 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 | |||||||||||
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...) | 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 | |||||||||||
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...) | 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 | |||||||||||
More data for this Ligand-Target Pair |