BDBM50042436 3-[4-Methyl-2-(2-phenoxy-butyrylamino)-pentanoylamino]-2-oxo-pentanoic acid ethyl ester::CHEMBL331383
SMILES: CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)C(CC)Oc1ccccc1
InChI Key: InChIKey=RWWIHPQCCCEIPW-UHFFFAOYSA-N
Data: 3 KI
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Calpain-2 (m-Calpain) (Homo sapiens (Human)) | BDBM50042436 (3-[4-Methyl-2-(2-phenoxy-butyrylamino)-pentanoylam...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem | PubMed | 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | 8.0 | n/a |
School of Chemistry and Biochemistry Curated by ChEMBL | Assay Description Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0 | J Med Chem 36: 3472-80 (1993) BindingDB Entry DOI: 10.7270/Q2F76BK3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cathepsin B (Bos taurus (bovine)) | BDBM50042436 (3-[4-Methyl-2-(2-phenoxy-butyrylamino)-pentanoylam...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem | PubMed | 1.40E+4 | n/a | n/a | n/a | n/a | n/a | n/a | 5.2 | n/a |
School of Chemistry and Biochemistry Curated by ChEMBL | Assay Description Inhibition of alpha-keto esters towards cathepsin B at pH 5.2 | J Med Chem 36: 3472-80 (1993) BindingDB Entry DOI: 10.7270/Q2F76BK3 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Calpain 1/small subunit 1 (Homo sapiens (Human)) | BDBM50042436 (3-[4-Methyl-2-(2-phenoxy-butyrylamino)-pentanoylam...) | PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem | PubMed | 2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
School of Chemistry and Biochemistry Curated by ChEMBL | Assay Description Inhibitory activity of alpha-keto esters towards calpain 1 at pH 8.0. | J Med Chem 36: 3472-80 (1993) BindingDB Entry DOI: 10.7270/Q2F76BK3 | |||||||||||
More data for this Ligand-Target Pair |