BDBM50121548 CHEMBL153813::MORPHOLINE-4-CARBOXYLIC ACID [1S-(2-BENZYLOXY-1R-CYANO-ETHYLCARBAMOYL)-3-METHYL-BUTYL]AMIDE::Morpholine-4-carboxylic acid {1-[(benzyloxymethyl-cyano-methyl)-carbamoyl]-3-methyl-butyl}-amide
SMILES: CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](COCc1ccccc1)C#N
InChI Key: InChIKey=LXEDKIMJQBOMSU-MOPGFXCFSA-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 S (Homo sapiens (Human)) | BDBM50121548 (CHEMBL153813 | MORPHOLINE-4-CARBOXYLIC ACID [1S-(2...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars | DrugBank PDB PubMed | n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL | Assay Description Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus | J Med Chem 45: 5471-82 (2002) BindingDB Entry DOI: 10.7270/Q2P26XG7 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Cathepsin S (Homo sapiens (Human)) | BDBM50121548 (CHEMBL153813 | MORPHOLINE-4-CARBOXYLIC ACID [1S-(2...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars | DrugBank PDB PubMed | n/a | n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL | Assay Description Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S | J Med Chem 45: 5471-82 (2002) BindingDB Entry DOI: 10.7270/Q2P26XG7 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |