BDBM16270 (2R,4S,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]-4-hydroxy-2,7-dimethyl-5-{[(4S,7S,12E)-2,5,9-trioxo-4-(propan-2-yl)-1-oxa-3,6,10-triazacyclohexadec-12-en-7-yl]formamido}octanamide::CHEMBL182892::amide-urethane derived inhibitor 3c
SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NC\C=C\CCCOC(=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=WHCHQGASEMPGEU-IZVUNNRLSA-N
Data: 2 KI
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)) | BDBM16270 ((2R,4S,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpro...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University Curated by ChEMBL | Assay Description Inhibition of recombinant memapsin 2 | J Med Chem 52: 2163-76 (2009) Article DOI: 10.1021/jm900064c BindingDB Entry DOI: 10.7270/Q2KS6RF1 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-secretase 1 (Homo sapiens (Human)) | BDBM16270 ((2R,4S,5S)-N-[(1S)-1-(benzylcarbamoyl)-2-methylpro...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 14.2 | -11.1 | 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 |