General
Preferred name
PTP Inhibitor I
Synonyms
α-Bromo-4-hydroxyacetophenone,SHP-1 Inhibitor II ()
¦Á-Bromo-4-hydroxyacetophenone ()
??-Bromo-4-hydroxyacetophenone,SHP-1 Inhibitor II ()
2-Bromo-4'-hydroxyacetophenone ()
¦Á-Bromo-4-hydroxyacetophenone, 2-Bromo-4'-hydroxyacetophenone, 4-Hydroxyphenacyl bromide, SHP-1 Inhibitor II ()
P&D ID
PD044329
CAS
2491-38-5
Tags
available
covalent binder
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
PRICE 29
DESCRIPTION 2-Bromo-4'-hydroxyacetophenone(PTP Inhibitor I) is a cell-permeable, protein tyrosine phosphatase (PTP) inhibitor that covalently blocks the catalytic domain of the Src homology region 2 domain-containing phosphatase (SHP-1(??SH2)) with a Ki value of 43 ??M and PTP1B with a Ki value of 42 ??M [1]. SHP-1 and PTP1B both have known roles in regulating insulin signaling as well as myeloid and lymphoid cell differentiation, making inhibitors of these phosphatases of interest in diabetes, cancer, allergy, and inflammation research [2].
DESCRIPTION PTP Inhibitor I is a cell-permeable inhibitor of protein tyrosine phosphatase (PTP), a group of enzymes that remove phosphate groups from phosphorylated tyrosine residues on proteins. (BOC Sciences Bioactive Compounds)
Compound Sets
5
BOC Sciences Bioactive Compounds
2-bromo-4-hydroxyacetophenone-cas-2491-38-5-8681
Cayman Chemical Bioactives
19766
CovalentInDB
CI000009
MedChem Express Bioactive Compound Library
HY-W002314
Selleckchem Bioactive Compound Library
ptp-inhibitor-i
External IDs
22
Properties
(calculated by RDKit )
Molecular Weight
213.96
Hydrogen Bond Acceptors
2
Hydrogen Bond Donors
1
Rotatable Bonds
2
Ring Count
1
Aromatic Ring Count
1
cLogP
1.97
TPSA
37.3
Fraction CSP3
0.12
Chiral centers
0.0
Largest ring
6.0
QED
0.6
Structural alerts
0
No structural alerts detected
Custom attributes
(extracted from source data)
MOA
phosphatase inhibitor
Target
Drug intermediate
Environmental Pollutants
phosphatase
Pathway
Metabolic Enzyme/Protease
Source data