BDBM16057 (2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(butylcarbamoyl)-2-methylpropyl]carbamoyl}-4-oxocyclopentyl]-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-3-(methylsulfanyl)propyl]-2-acetamido-4-methylpentanamide::N-acetyl-L-leucyl-N-{(1S)-1-[(S)-[(1R,2R)-2-{[(1S)-1-(butylcarbamoyl)-2-methylpropyl]carbamoyl}-4-oxocyclopentyl](hydroxy)methyl]-3-methylbutyl}-L-methioninamide::NVP-AUR200::Val-NHBu deriv. 45
SMILES: [H][C@]1(CC(=O)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCCCC)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O
InChI Key: InChIKey=YFDLSIPCLMLOKZ-WKXXOEGVSA-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 D (Homo sapiens (Human)) | BDBM16057 ((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 56 | n/a | n/a | n/a | n/a | n/a | 25 |
Universite de Montreal at Succursale Centre-Ville | Assay Description Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ... | J Med Chem 48: 5175-90 (2005) Article DOI: 10.1021/jm050142+ BindingDB Entry DOI: 10.7270/Q2WM1BPC | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
beta-Secretase (BACE-1) (Homo sapiens (Human)) | BDBM16057 ((2S)-N-[(1S)-1-{[(1S,2S)-1-[(1R,2R)-2-{[(1S)-1-(bu...) | PDB MMDB KEGG B.MOAD DrugBank GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 10 | n/a | n/a | n/a | n/a | 4.5 | 22 |
Universite de Montreal at Succursale Centre-Ville | Assay Description Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ... | J Med Chem 48: 5175-90 (2005) Article DOI: 10.1021/jm050142+ BindingDB Entry DOI: 10.7270/Q2WM1BPC | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |