BDBM16084 AXQ093::tert-butyl N-[(3R,6S,9R,13E)-3-[(1S,3R)-3-{[(1S)-1-(butylcarbamoyl)-2-methylpropyl]carbamoyl}-1-hydroxy-3-methylpropyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate::tert-butyl {(3R,6S,9R,13E)-3-[(1S,3R)-4-{[(1S)-1-(butylcarbamoyl)-2-methylpropyl]amino}-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl}carbamate::trans-dithia macrocycle compound 42
SMILES: CCCCNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(C)C
InChI Key: InChIKey=YFVXRNZNJJXEKV-DYASFXQMSA-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)) | BDBM16084 (AXQ093 | tert-butyl N-[(3R,6S,9R,13E)-3-[(1S,3R)-3...) | 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 | 11 | 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 49: 4544-67 (2006) Article DOI: 10.1021/jm060154a BindingDB Entry DOI: 10.7270/Q2RV0KZN | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
beta-Secretase (BACE-1) (Homo sapiens (Human)) | BDBM16084 (AXQ093 | tert-butyl N-[(3R,6S,9R,13E)-3-[(1S,3R)-3...) | PDB MMDB KEGG B.MOAD DrugBank GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 156 | 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 49: 4544-67 (2006) Article DOI: 10.1021/jm060154a BindingDB Entry DOI: 10.7270/Q2RV0KZN | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |