BDBM50045063 CHEMBL3309792

SMILES: COC(=O)c1c(O)cccc1OCCCNC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(cc2c1=O)[N+]([O-])=O

InChI Key: InChIKey=XSUZGQNOQRGFNJ-UHFFFAOYSA-N

Data: 1 IC50

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 = 50045063   

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 (Homo sapiens (Human))	BDBM50045063 (CHEMBL3309792) Show SMILES COC(=O)c1c(O)cccc1OCCCNC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(cc2c1=O)[N+]([O-])=O Show InChI InChI=1S/C28H24FN3O8/c1-39-28(36)25-23(33)4-2-5-24(25)40-13-3-12-30-27(35)21-16-31(15-17-6-8-18(29)9-7-17)22-11-10-19(32(37)38)14-20(22)26(21)34/h2,4-11,14,16,33H,3,12-13,15H2,1H3,(H,30,35)	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	6.5	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of PTP1B (unknown origin) using pNPP as substrate by colorimetric assay				Bioorg Med Chem 22: 3670-83 (2014) Article DOI: 10.1016/j.bmc.2014.05.028 BindingDB Entry DOI: 10.7270/Q2G44RX2
					More data for this Ligand-Target Pair