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BDBM50307999

E3L051752
Internal ID: BDB051752
Activity data available Local docking-ready structure
Dock with Q15257
Structure
/e3_file/ligand_db/generated/BDB051752/BDB051752.sdf
Basic Properties
Compound ID
E3L051752
Internal ID
BDB051752
Molecular formula
C27H21NO5S
Molecular weight
471.534000
Exact mass
471.114044
XLogP
6.2093
TPSA
92.7000
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 49700.00000000 nM
1 activity record(s) imported
InChIKey
FRVLYMWGVLAWLJ-UHFFFAOYSA-N
SMILES
CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1ccccc1C(=O)O
Aliases
BDBM50307999 (preferred) 2-{[4-(Biphenyl-4-yl)-3-(ethoxycarbonyl)thiophen-2-yl]carbamoyl}benzoic acid (source_name) BDBM50307999 (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:BDBM50307999 medium
; target=Serine/threonine-protein phosphatase 2A activator
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50307999 Open - 10.1016/j.bmc.2010.01.055 PMID: 20153651
PubChem CID1902393 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1ccccc1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051752/BDB051752.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051752/BDB051752.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051752/BDB051752.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051752/BDB051752.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051752/BDB051752.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein phosphatase 2A activator
Q15257
E3 ligase component 		BindingDB:BDBM50307999 IC50 49700 nM Low DOI: 10.1016/j.bmc.2010.01.055
PMID: 20153651 		1