BDBM50302872 CHEMBL565550::N-((2S,3R)-4-((3R,6S)-3-(3-tert-butylphenyl)-6-(pyridin-3-ylamino)piperidin-3-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(CC[C@H](Nc2cccnc2)NC1)c1cccc(c1)C(C)(C)C
InChI Key: InChIKey=CNZCEJXBVKWORI-ASCAXBQDSA-N
Data: 2 IC50
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 D (Homo sapiens (Human)) | BDBM50302872 (CHEMBL565550 | N-((2S,3R)-4-((3R,6S)-3-(3-tert-but...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem | Article PubMed | n/a | n/a | 9.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of cathepsin D assessed as reduction in polarization after 110 mins by oregon green based fluorescence polarization assay | Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-secretase 1 (Homo sapiens (Human)) | BDBM50302872 (CHEMBL565550 | N-((2S,3R)-4-((3R,6S)-3-(3-tert-but...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem | Article PubMed | n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay | Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV | |||||||||||
More data for this Ligand-Target Pair |