BDBM13979 1:1 racemic mixture::methyl 2-(4-{2-acetamido-3-[4-(2,2,2-trifluoroacetamido)phenyl]propanamido}butoxy)-6-hydroxybenzoate::phosphotyrosyl mimetic 9

SMILES: COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(NC(=O)C(F)(F)F)cc1)NC(C)=O

InChI Key: InChIKey=WFOPILBHPHNXJW-UHFFFAOYSA-N

Data: 1 KI

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Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 13979   

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))	BDBM13979 (1:1 racemic mixture | methyl 2-(4-{2-acetamido-3-[...) Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(NC(=O)C(F)(F)F)cc1)NC(C)=O Show InChI InChI=1S/C25H28F3N3O7/c1-15(32)30-18(14-16-8-10-17(11-9-16)31-24(36)25(26,27)28)22(34)29-12-3-4-13-38-20-7-5-6-19(33)21(20)23(35)37-2/h5-11,18,33H,3-4,12-14H2,1-2H3,(H,29,34)(H,30,32)(H,31,36)	PDB MMDB B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>2.00E+5	>-4.99	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
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