BDBM13988 1:1 racemic mixture::2-(carboxymethoxy)-5-[2-acetamido-2-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}carbamoyl)ethyl]benzoic acid::phosphotyrosyl mimetic 21
SMILES: COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(C)=O
InChI Key: InChIKey=RQANDSXESTWXAJ-UHFFFAOYSA-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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Protein-Tyrosine Phosphatase 1B (PTP1B) (Homo sapiens (Human)) | BDBM13988 (1:1 racemic mixture | 2-(carboxymethoxy)-5-[2-acet...) | PDB MMDB B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 2.20E+3 | -7.64 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
Abbott Laboratories | Assay Description The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15... | Bioorg Med Chem Lett 13: 3947-50 (2003) Article DOI: 10.1016/j.bmcl.2003.08.064 BindingDB Entry DOI: 10.7270/Q22R3PXB | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) |