BDBM13985 2-{4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}carbamoyl)ethyl]phenoxy}-3-hydroxypropanoic acid::phosphotyrosyl mimetic 15

SMILES: COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(CO)C(O)=O)cc1)NC(=O)OC(C)(C)C

InChI Key: InChIKey=LELLEKWRLWGMSB-AJZOCDQUSA-N

Data: 1 KI

PDB links: 1 PDB ID contains this monomer as substructures. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

Find this compound or compounds like it in BindingDB or PDB:

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 13985   

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))	BDBM13985 (2-{4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-({4-...) Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(CO)C(O)=O)cc1)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C29H38N2O11/c1-29(2,3)42-28(38)31-20(16-18-10-12-19(13-11-18)41-23(17-32)26(35)36)25(34)30-14-5-6-15-40-22-9-7-8-21(33)24(22)27(37)39-4/h7-13,20,23,32-33H,5-6,14-17H2,1-4H3,(H,30,34)(H,31,38)(H,35,36)/t20-,23?/m0/s1	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
					More data for this Ligand-Target Pair				3D Structure (docked)