BDBM50307361 CHEMBL591644::N-[(1S,2S,4R)-4-((S)-1-Benzylcarbamoyl-2-methylpropylcarbamoyl)-1-(3,5-difluoro-phenoxymethyl)-2-hydroxy-4-(2-methoxy-ethoxy)-butyl]-5-(methanesulfonyl-methylamino)-N'-((R)-1-phenyl-ethyl)-isophthalamide::N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-(2-methoxyethoxy)-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
SMILES: COCCO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
InChI Key: InChIKey=RSTFVOGBJGGSOD-NDKACYJFSA-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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Beta-secretase 1 (Homo sapiens (Human)) | BDBM50307361 (CHEMBL591644 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarbam...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | 3.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stockholm University Curated by ChEMBL | Assay Description Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay | Bioorg Med Chem 18: 1711-23 (2010) Article DOI: 10.1016/j.bmc.2009.12.051 BindingDB Entry DOI: 10.7270/Q2JH3M8X | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Cathepsin D (Homo sapiens (Human)) | BDBM50307361 (CHEMBL591644 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarbam...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | 240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Stockholm University Curated by ChEMBL | Assay Description Inhibition of human cathepsin D | Bioorg Med Chem 18: 1711-23 (2010) Article DOI: 10.1016/j.bmc.2009.12.051 BindingDB Entry DOI: 10.7270/Q2JH3M8X | |||||||||||
More data for this Ligand-Target Pair |