< Back to small molecule database

BDBM50544440

E3L060051
Internal ID: BDB060051
Activity data available Local docking-ready structure
Dock with Q15257
Structure
/e3_file/ligand_db/generated/BDB060051/BDB060051.sdf
Basic Properties
Compound ID
E3L060051
Internal ID
BDB060051
Molecular formula
C17H9ClF3NO3
Molecular weight
367.710000
Exact mass
367.022305
XLogP
3.7817
TPSA
66.4000
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
25 / 2
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
CXXIUJZSLPZZIM-UHFFFAOYSA-N
SMILES
O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2Cl)cc1
Aliases
BDBM50544440 (preferred) 2-[4-[2-[2-Chloro-4-(trifluoromethyl)phenyl]ethynyl]anilino]-2-oxo-acetic acid (source_name) BDBM50544440 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q15257 PTPA;PPP2R4
Serine/threonine-protein phosphatase 2A activator		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50544440 medium
; target=Serine/threonine-protein phosphatase 2A activator
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50544440 Open - 10.1021/acs.jmedchem.0c00302 PMID: 32787087
PubChem CID156020577 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060051/BDB060051.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060051/BDB060051.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060051/BDB060051.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060051/BDB060051.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060051/BDB060051.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein phosphatase 2A activator
Q15257
E3 ligase component 		BindingDB:BDBM50544440 IC50 >30000 nM Low DOI: 10.1021/acs.jmedchem.0c00302
PMID: 32787087 		1