BDBM50111453 (4R,5S)-2-{[(3S,4S,5S)-2-{[(2S,3S)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-{[(2S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[({2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamido}carbonyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate::Beta-C-Mannoside derivative(sLex)
SMILES: C[C@@H]1O[C@@H](OC2C(NC(C)=O)C(O)O[C@@H](CO)[C@H]2OC2OC(CO)[C@H](O)[C@H](OC3(C[C@@H](O)[C@H](NC(=O)NC(=O)CC4OC(CO)C(O)C(O)C4O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]2O)C(O)C(O)C1O
InChI Key: InChIKey=WBPREADYEVLIKN-LKTVTOOTSA-M
Data: 1 IC50
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Alpha-1-acid glycoprotein 1 (Homo sapiens (Human)) | BDBM50111453 ((4R,5S)-2-{[(3S,4S,5S)-2-{[(2S,3S)-5-acetamido-6-h...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 8.00E+6 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research Curated by ChEMBL | Assay Description Ability to inhibit the binding of E-selectin to human recombinant AGP (alpha-1 acid glycoprotein) in a E-selectin assay | J Med Chem 45: 1563-6 (2002) BindingDB Entry DOI: 10.7270/Q27W6CZ4 | |||||||||||
More data for this Ligand-Target Pair |