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BDBM50071329 2-[4-((S)-2-Amino-2-carboxy-ethyl)-phenoxy]-2-fluoro-malonic acid::CHEMBL431555::FLUOROMALONYL TYROSINE

SMILES: N[C@@H](Cc1ccc(OC(F)(C(O)=O)C(O)=O)cc1)C(O)=O

InChI Key: InChIKey=AXIAXCQZCZMCQW-QMMMGPOBSA-N

Data: 1 IC50

PDB links: 1 PDB ID matches 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 = 50071329   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50071329
PNG
(2-[4-((S)-2-Amino-2-carboxy-ethyl)-phenoxy]-2-fluo...)
Show SMILES N[C@@H](Cc1ccc(OC(F)(C(O)=O)C(O)=O)cc1)C(O)=O
Show InChI InChI=1S/C12H12FNO7/c13-12(10(17)18,11(19)20)21-7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)(H,17,18)(H,19,20)/t8-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Compound concentration that cause 50% inhibition of protein-tyrosine phosphatase 1B (PTP1B)


Bioorg Med Chem Lett 8: 2149-50 (1999)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)