< Back to small molecule database

BDBM50144832

E3L046582
Internal ID: BDB046582
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046582/BDB046582.sdf
Basic Properties
Compound ID
E3L046582
Internal ID
BDB046582
Molecular formula
C21H24FNO3
Molecular weight
357.425000
Exact mass
357.174022
XLogP
3.8875
TPSA
55.4000
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
26 / 2
Activity summary
EC50 unknown 11000.00000000 nM
1 activity record(s) imported
InChIKey
UILFXRVULPWIAC-UHFFFAOYSA-N
SMILES
CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1
Aliases
BDBM50144832 (preferred) Ethyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]butanoate (source_name) BDBM50144832 (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:BDBM50144832 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50144832 Open - 10.1021/acs.jmedchem.5b01239 PMID: 26595749
PubChem CID127038538 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)NCc2ccc(F)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046582/BDB046582.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046582/BDB046582.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046582/BDB046582.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046582/BDB046582.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046582/BDB046582.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50144832 EC50 11000 nM Low DOI: 10.1021/acs.jmedchem.5b01239
PMID: 26595749 		1