BDBM16271 (2R,4S,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]-4-hydroxy-2,7-dimethyl-5-{[(4S,7S)-2,5,9-trioxo-4-(propan-2-yl)-1-oxa-3,6,10-triazacyclohexadecan-7-yl]formamido}octanamide::amide-urethane derived inhibitor 2c
SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCCCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
InChI Key: InChIKey=QJAPFAZHNSZLJE-CWURXVSKSA-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)) | BDBM16271 ((2R,4S,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpro...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals Curated by ChEMBL | Assay Description Inhibition of human brain BACE1 | J Med Chem 56: 4156-80 (2013) Article DOI: 10.1021/jm301659n BindingDB Entry DOI: 10.7270/Q2KK9FQZ | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Beta-secretase 1 (Homo sapiens (Human)) | BDBM16271 ((2R,4S,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpro...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 25.1 | -10.8 | n/a | n/a | n/a | n/a | n/a | 4.5 | 37 |
University of Illinois at Chicago | Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record... | Bioorg Med Chem Lett 15: 15-20 (2005) Article DOI: 10.1016/j.bmcl.2004.10.084 BindingDB Entry DOI: 10.7270/Q2ZC814B | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |