BindingDB PrimarySearch

BDBM50133280 5-(3-(3-(3-hydroxy-2-(methoxycarbonyl)phenoxy)prop-1-enyl)phenyl)isoxazole-3-carboxylic acid::5-{3-[3-(3-Hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid::CHEMBL133541::isochroman-3-(S)-carboxylic acid methylester

SMILES: COC(=O)c1c(O)cccc1OC\C=C\c1cccc(c1)-c1cc(no1)C(O)=O

InChI Key: InChIKey=UBNWPQXLFRMMEI-GQCTYLIASA-N

Data: 9 KI 2 IC50

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50133280
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Protein-tyrosine phosphatase 1B (Homo sapiens (Human))	BDBM50133280 (5-(3-(3-(3-hydroxy-2-(methoxycarbonyl)phenoxy)prop...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	5.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of PTP1B (unknown origin)				Citation and Details Article DOI: 10.1007/s00044-010-9365-7 BindingDB Entry DOI: 10.7270/Q25D8VRJ
TBA					More data for this Ligand-Target Pair				3D Structure (docked)
Protein-tyrosine phosphatase 1B (Homo sapiens (Human))	BDBM50133280 (5-(3-(3-(3-hydroxy-2-(methoxycarbonyl)phenoxy)prop...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Glenmark Research Center Curated by ChEMBL					Assay Description Inhibition of PTP1B				Eur J Med Chem 44: 3147-57 (2009) Article DOI: 10.1016/j.ejmech.2009.03.009 BindingDB Entry DOI: 10.7270/Q2FJ2GTG
Glenmark Research Center Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (docked)
Protein-tyrosine phosphatase 1B (Homo sapiens (Human))	BDBM50133280 (5-(3-(3-(3-hydroxy-2-(methoxycarbonyl)phenoxy)prop...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding affinity of the compound was determined against protein tyrosine phosphatase PTB1B				J Med Chem 46: 4232-5 (2003) Article DOI: 10.1021/jm034122o BindingDB Entry DOI: 10.7270/Q2BP0264
Abbott Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (docked)
Protein-tyrosine phosphatase 1B (Homo sapiens (Human))	BDBM50133280 (5-(3-(3-(3-hydroxy-2-(methoxycarbonyl)phenoxy)prop...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Glenmark Research Center Curated by ChEMBL					Assay Description Inhibition of human recombinant PTP1B after 30 mins by spectrophotometry				Eur J Med Chem 45: 3709-18 (2010) Article DOI: 10.1016/j.ejmech.2010.05.020 BindingDB Entry DOI: 10.7270/Q24Q7V6S
Glenmark Research Center Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (docked)
Protein-tyrosine phosphatase 1B (Homo sapiens (Human))	BDBM50133280 (5-(3-(3-(3-hydroxy-2-(methoxycarbonyl)phenoxy)prop...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	5.75E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of PTP1B (unknown origin)				Citation and Details Article DOI: 10.1007/s00044-010-9365-7 BindingDB Entry DOI: 10.7270/Q25D8VRJ
TBA					More data for this Ligand-Target Pair				3D Structure (docked)
Protein-tyrosine phosphatase 1B (Homo sapiens (Human))	BDBM50133280 (5-(3-(3-(3-hydroxy-2-(methoxycarbonyl)phenoxy)prop...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.31E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of PTP1B				J Med Chem 52: 3159-65 (2009) Article DOI: 10.1021/jm801444x BindingDB Entry DOI: 10.7270/Q2FF3TM8
Abbott Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 2 (Homo sapiens (Human))	BDBM50133280 (5-(3-(3-(3-hydroxy-2-(methoxycarbonyl)phenoxy)prop...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.02E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Glenmark Research Center Curated by ChEMBL					Assay Description Inhibition of TCPTP				Eur J Med Chem 44: 3147-57 (2009) Article DOI: 10.1016/j.ejmech.2009.03.009 BindingDB Entry DOI: 10.7270/Q2FJ2GTG
Glenmark Research Center Curated by ChEMBL					More data for this Ligand-Target Pair
Protein-tyrosine phosphatase alpha (Homo sapiens (Human))	BDBM50133280 (5-(3-(3-(3-hydroxy-2-(methoxycarbonyl)phenoxy)prop...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.02E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibitory constant of compound against T cell protein tyrosine phosphatase was determined				J Med Chem 46: 4232-5 (2003) Article DOI: 10.1021/jm034122o BindingDB Entry DOI: 10.7270/Q2BP0264
Abbott Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2 (Homo sapiens (Human))	BDBM50133280 (5-(3-(3-(3-hydroxy-2-(methoxycarbonyl)phenoxy)prop...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.02E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Glenmark Research Center Curated by ChEMBL					Assay Description Inhibition of human recombinant TCPTP after 30 mins by spectrophotometry				Eur J Med Chem 45: 3709-18 (2010) Article DOI: 10.1016/j.ejmech.2010.05.020 BindingDB Entry DOI: 10.7270/Q24Q7V6S
Glenmark Research Center Curated by ChEMBL					More data for this Ligand-Target Pair
Phosphotyrosine protein phosphatase (Mycobacterium tuberculosis)	BDBM50133280 (5-(3-(3-(3-hydroxy-2-(methoxycarbonyl)phenoxy)prop...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis H37Rv His-tagged ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 15 mi...				J Med Chem 61: 8337-8352 (2018) Article DOI: 10.1021/acs.jmedchem.8b00832 BindingDB Entry DOI: 10.7270/Q2PG1VC9
University of Manchester Curated by ChEMBL					More data for this Ligand-Target Pair
Protein-tyrosine phosphatase 1B (Homo sapiens (Human))	BDBM50133280 (5-(3-(3-(3-hydroxy-2-(methoxycarbonyl)phenoxy)prop...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibition of human PTP1B using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins				J Med Chem 61: 8337-8352 (2018) Article DOI: 10.1021/acs.jmedchem.8b00832 BindingDB Entry DOI: 10.7270/Q2PG1VC9
University of Manchester Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (docked)