BDBM16088 (2R,4S)-4-[(4aS,12R,15S,17aS)-15-methyl-14,17-dioxo-1H,2H,3H,4H,4aH,6H,9H,11H,12H,13H,14H,15H,16H,17H,17aH-pyrido[2,3-i][,,,]cyclopentadecan-12-yl]-N-butyl-4-hydroxy-2-methylbutanamide::(2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(4aS,7E,12R,15S,17aS)-15-methyl-14,17-dioxo-2,3,4,4a,6,9,11,12,13,14,15,16,17,17a-tetradecahydro-1H-pyrido[2,3-i][1,11,4,7]dithiadiazacyclopentadecin-12-yl]butanamide::AXF::BDF488::bicyclic macrocycle compound 52
SMILES: CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CS[C@H]2CCCN[C@H]2C(=O)N[C@@H](C)C(=O)N1
InChI Key: InChIKey=FIWCVIADXWJIGF-NFXSCPKSSA-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)) | BDBM16088![]() ((2R,4S)-4-[(4aS,12R,15S,17aS)-15-methyl-14,17-diox...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar | MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 10 | 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)) | BDBM16088![]() ((2R,4S)-4-[(4aS,12R,15S,17aS)-15-methyl-14,17-diox...) | PDB MMDB KEGG B.MOAD DrugBank GoogleScholar | MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 190 | 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) |