BDBM50098576 5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ACID ((S)-3-METHYL-1-{(S)-3-OXO-1-[2-(3-PYRIDIN-2-YLPHENYL)ACETYL]AZEPAN-4-YLCARBAMOYL}BUTYL)AMIDE::5-(2-Morpholin-4-yl-ethoxy)-benzofuran-2-carboxylic acid (3-methyl-1-{3-oxo-1-[2-(3-pyridin-2-yl-phenyl)-acetyl]-azepan-4-ylcarbamoyl}-butyl)-amide::CHEMBL284939
SMILES: CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1
InChI Key: InChIKey=KRMYDWCAHQJBOD-HEVIKAOCSA-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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cathepsin K (Homo sapiens (Human)) | BDBM50098576 (5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PDB PubMed | 0.00480 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Curated by ChEMBL | Assay Description Inhibition of Human cathepsin K | J Med Chem 44: 1380-95 (2001) BindingDB Entry DOI: 10.7270/Q2QR4WDC | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Procathepsin L (Homo sapiens (Human)) | BDBM50098576 (5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PubMed | 0.490 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Curated by ChEMBL | Assay Description Inhibitory activity of the compound against Human cathepsin L | J Med Chem 44: 1380-95 (2001) BindingDB Entry DOI: 10.7270/Q2QR4WDC | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cathepsin K (Rattus norvegicus) | BDBM50098576 (5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PDB PubMed | 4.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Curated by ChEMBL | Assay Description Inhibitory activity of the compound against Rat cathepsin K | J Med Chem 44: 1380-95 (2001) BindingDB Entry DOI: 10.7270/Q2QR4WDC | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Cathepsin S (Homo sapiens (Human)) | BDBM50098576 (5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PubMed | 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Curated by ChEMBL | Assay Description Inhibitory activity of the compound against Human cathepsin S | J Med Chem 44: 1380-95 (2001) BindingDB Entry DOI: 10.7270/Q2QR4WDC | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cathepsin B (Homo sapiens (Human)) | BDBM50098576 (5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PubMed | 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Curated by ChEMBL | Assay Description Inhibitory activity of the compound against Human cathepsin B | J Med Chem 44: 1380-95 (2001) BindingDB Entry DOI: 10.7270/Q2QR4WDC | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cathepsin S (Homo sapiens (Human)) | BDBM50098576 (5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 8.30 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Curated by ChEMBL | Assay Description Inhibition of human recombinant cathepsin S using Ac-KQLR-AMC as substrate by fluorescence assay | Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cathepsin S (Homo sapiens (Human)) | BDBM50098576 (5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 940 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Curated by ChEMBL | Assay Description Inhibition of cathepsin S in human Raji cells assessed as decrease in cell surface expression of MHC class 2/CLIP by flow cytometric analysis | Bioorg Med Chem Lett 21: 4409-15 (2011) Article DOI: 10.1016/j.bmcl.2011.06.045 BindingDB Entry DOI: 10.7270/Q2TT4R90 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cathepsin K (Homo sapiens (Human)) | BDBM50098576 (5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PDB PubMed | n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Curated by ChEMBL | Assay Description In vitro cell based assay for measuring the IC50 values of osteoblast resorption. | J Med Chem 44: 1380-95 (2001) BindingDB Entry DOI: 10.7270/Q2QR4WDC | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Cathepsin K (Homo sapiens (Human)) | BDBM50098576 (5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid PDB UniChem Similars | PDB PubMed | n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Curated by ChEMBL | Assay Description In vitro IC50 value of the compound was measured using in situ cytochem assay. | J Med Chem 44: 1380-95 (2001) BindingDB Entry DOI: 10.7270/Q2QR4WDC | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |