BDBM50541543 CHEMBL4634430

SMILES: CCCCCCC[C@@H]1C=C(COC(C)=O)[C@H](\C=C\C(O)=O)[C@@H]([C@H]1CCCCCCC)C(\CO)=C\C=C\C(O)=O

InChI Key: InChIKey=YWKMKHYQKKHVRS-JDLQQGKWSA-N

Data: 1 IC50

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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 = 50541543   

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))	BDBM50541543 (CHEMBL4634430) Show SMILES CCCCCCC[C@@H]1C=C(COC(C)=O)[C@H](\C=C\C(O)=O)[C@@H]([C@H]1CCCCCCC)C(\CO)=C\C=C\C(O)=O |r,t:8| Show InChI InChI=1S/C32H50O7/c1-4-6-8-10-12-15-25-21-27(23-39-24(3)34)29(19-20-31(37)38)32(26(22-33)16-14-18-30(35)36)28(25)17-13-11-9-7-5-2/h14,16,18-21,25,28-29,32-33H,4-13,15,17,22-23H2,1-3H3,(H,35,36)(H,37,38)/b18-14+,20-19+,26-16+/t25-,28+,29+,32-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Copenhagen Curated by ChEMBL					Assay Description Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...				J Nat Prod 83: 1598-1610 (2020)
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