BDBM50312538 CHEMBL1076902::N-[(1S,2S,4R)-4-((S)-1-Benzylcarbamoyl-2-methylpropylcarbamoyl)-1-(3,5-difluoro-benzyloxymethyl)-2-hydroxypentyl]-5-(methanesulfonyl-methyl-amino)-N'-((R)-1-phenylethyl)-isophthalamide::N-[(2S,3S,5R)-1-[(3,5-difluorophenyl)methoxy]-3-hydroxy-5-methyl-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: CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)NCc1ccccc1
InChI Key: InChIKey=SQCCLROLILAOBD-MLLWAOEYSA-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)) | BDBM50312538![]() (CHEMBL1076902 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarba...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar | CHEMBL MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 6.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Link£ping University Curated by ChEMBL | Assay Description Inhibition of BACE1 after 30 mins by homogeneous time resolved fluorescence assay | Eur J Med Chem 45: 870-82 (2010) Article DOI: 10.1016/j.ejmech.2009.11.013 BindingDB Entry DOI: 10.7270/Q2ZG6SCV | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Cathepsin D (Homo sapiens (Human)) | BDBM50312538![]() (CHEMBL1076902 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarba...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar | CHEMBL MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 210 | n/a | n/a | n/a | n/a | n/a | n/a |
Link£ping University Curated by ChEMBL | Assay Description Inhibition of human liver cathepsin D after 20 mins by homogeneous time resolved fluorescence assay | Eur J Med Chem 45: 870-82 (2010) Article DOI: 10.1016/j.ejmech.2009.11.013 BindingDB Entry DOI: 10.7270/Q2ZG6SCV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-secretase 1 (Homo sapiens (Human)) | BDBM50312538![]() (CHEMBL1076902 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarba...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar | CHEMBL MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 4.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Link£ping University Curated by ChEMBL | Assay Description Inhibition of human BACE1 in HEK293 cells stably co-transfected with mutant APP(swAPP751) assessed as Amyloid beta 1-40 level after 24 hrs by ELISA | Eur J Med Chem 45: 870-82 (2010) Article DOI: 10.1016/j.ejmech.2009.11.013 BindingDB Entry DOI: 10.7270/Q2ZG6SCV | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) |