BDBM50193482 CID44414946::[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl {[(3R)-3-({2-[(2-{[({[(2R,3S,4S,5R,6R)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-3-{[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl}carbamoyl)methyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl phosphonato]oxy}phosphonate::truncated aminoglycoside-coenzyme A bisubstrate analogue 2
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key: InChIKey=YMYPVNLMDBGGTA-MCOCZTOTSA-J
Data: 1 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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Aminoglycoside acetyltransferase (Enterococcus durans) | BDBM50193482 (CID44414946 | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9...) | KEGG UniProtKB/TrEMBL GoogleScholar AffyNet | KEGG PC cid PC sid UniChem Similars | Article PubMed | 110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
McGill University Curated by ChEMBL | Assay Description Inhibition of Enterococcus faecium AAC(6')Ii | J Med Chem 49: 5273-81 (2006) Article DOI: 10.1021/jm060732n BindingDB Entry DOI: 10.7270/Q2183789 | |||||||||||
More data for this Ligand-Target Pair |