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Ethyl 2-[[4-(benzylcarbamoyl)phenyl]methyl]butanoate

E3L046577
Internal ID: BDB046577
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046577/BDB046577.sdf
Basic Properties
Compound ID
E3L046577
Internal ID
BDB046577
Molecular formula
C21H25NO3
Molecular weight
339.435000
Exact mass
339.183444
XLogP
3.7484
TPSA
55.4000
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
25 / 2
Activity summary
EC50 unknown 16000.00000000 nM
1 activity record(s) imported
InChIKey
MILRTCDQWFEEEQ-UHFFFAOYSA-N
SMILES
CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2)cc1
Aliases
BDBM50144804 (preferred) Ethyl 2-[[4-(benzylcarbamoyl)phenyl]methyl]butanoate (source_name) BDBM50144804 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50144804 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50144804 Open - 10.1021/acs.jmedchem.5b01239 PMID: 26595749
PubChem CID127042485 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046577/BDB046577.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046577/BDB046577.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046577/BDB046577.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046577/BDB046577.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046577/BDB046577.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50144804 EC50 16000 nM Low DOI: 10.1021/acs.jmedchem.5b01239
PMID: 26595749 		1