BindingDB PrimarySearch

BDBM14230 5-(carboxymethoxy)-3,7-dithiatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylic acid::thienobenzothiophene 20

SMILES: OC(=O)COc1c(sc2c1sc1ccccc21)C(O)=O

InChI Key: InChIKey=NGSARUJAKPRRDR-UHFFFAOYSA-N

Data: 6 KI

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 14230
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))	BDBM14230 (5-(carboxymethoxy)-3,7-dithiatricyclo[6.4.0.0^{2,6...) Show SMILES OC(=O)COc1c(sc2c1sc1ccccc21)C(O)=O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Miami Curated by ChEMBL					Assay Description Inhibition of PTPN1				J Med Chem 52: 6649-59 (2009) Article DOI: 10.1021/jm9008899 BindingDB Entry DOI: 10.7270/Q29023T5
University of Miami Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 2 (Homo sapiens (Human))	BDBM14230 (5-(carboxymethoxy)-3,7-dithiatricyclo[6.4.0.0^{2,6...) Show SMILES OC(=O)COc1c(sc2c1sc1ccccc21)C(O)=O Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.10E+3	-7.34	n/a	n/a	n/a	n/a	n/a	n/a	25
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
Wyeth Research					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2 (Homo sapiens (Human))	BDBM14230 (5-(carboxymethoxy)-3,7-dithiatricyclo[6.4.0.0^{2,6...) Show SMILES OC(=O)COc1c(sc2c1sc1ccccc21)C(O)=O Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	9.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Miami Curated by ChEMBL					Assay Description Inhibition of PTPN2				J Med Chem 52: 6649-59 (2009) Article DOI: 10.1021/jm9008899 BindingDB Entry DOI: 10.7270/Q29023T5
University of Miami Curated by ChEMBL					More data for this Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B) (Homo sapiens (Human))	BDBM14230 (5-(carboxymethoxy)-3,7-dithiatricyclo[6.4.0.0^{2,6...) Show SMILES OC(=O)COc1c(sc2c1sc1ccccc21)C(O)=O Show InChI	PDB MMDB B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	9.20E+3	-6.87	n/a	n/a	n/a	n/a	n/a	n/a	25
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
Wyeth Research					More data for this Ligand-Target Pair				3D Structure (docked)
Receptor-type tyrosine-protein phosphatase F (LAR) (Homo sapiens (Human))	BDBM14230 (5-(carboxymethoxy)-3,7-dithiatricyclo[6.4.0.0^{2,6...) Show SMILES OC(=O)COc1c(sc2c1sc1ccccc21)C(O)=O Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.10E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Miami Curated by ChEMBL					Assay Description Inhibition of PTPRF				J Med Chem 52: 6649-59 (2009) Article DOI: 10.1021/jm9008899 BindingDB Entry DOI: 10.7270/Q29023T5
University of Miami Curated by ChEMBL					More data for this Ligand-Target Pair
Leukocyte common antigen (Homo sapiens (Human))	BDBM14230 (5-(carboxymethoxy)-3,7-dithiatricyclo[6.4.0.0^{2,6...) Show SMILES OC(=O)COc1c(sc2c1sc1ccccc21)C(O)=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.25E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Miami Curated by ChEMBL					Assay Description Inhibition of PTPRC				J Med Chem 52: 6649-59 (2009) Article DOI: 10.1021/jm9008899 BindingDB Entry DOI: 10.7270/Q29023T5
University of Miami Curated by ChEMBL					More data for this Ligand-Target Pair