BDBM13989 1:1 racemic mixture::2-{2-amino-4-[2-acetamido-2-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}carbamoyl)ethyl]phenoxy}acetic acid::phosphotyrosyl mimetic 22

SMILES: COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OCC(O)=O)c(N)c1)NC(C)=O

InChI Key: InChIKey=MEGCZHJXTRMMKA-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 = 13989   

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))	BDBM13989 (1:1 racemic mixture | 2-{2-amino-4-[2-acetamido-2-...) Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OCC(O)=O)c(N)c1)NC(C)=O Show InChI InChI=1S/C25H31N3O9/c1-15(29)28-18(13-16-8-9-20(17(26)12-16)37-14-22(31)32)24(33)27-10-3-4-11-36-21-7-5-6-19(30)23(21)25(34)35-2/h5-9,12,18,30H,3-4,10-11,13-14,26H2,1-2H3,(H,27,33)(H,28,29)(H,31,32)	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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