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BDBM50492346

E3L057724
Internal ID: BDB057724
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057724/BDB057724.sdf
Basic Properties
Compound ID
E3L057724
Internal ID
BDB057724
Molecular formula
C25H24N2O4
Molecular weight
416.477000
Exact mass
416.173607
XLogP
3.5638
TPSA
95.5000
HBA / HBD
3 / 3
Rotatable bonds
9
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 62700.00000000 nM
1 activity record(s) imported
InChIKey
KOUTZTCUSIBWFB-UHFFFAOYSA-N
SMILES
O=C(O)CCc1ccc(CNC(=O)c2cccc(CNC(=O)c3ccccc3)c2)cc1
Aliases
BDBM50492346 (preferred) 3-[4-[[[3-(Benzamidomethyl)benzoyl]amino]methyl]phenyl]propanoic acid (source_name) BDBM50492346 (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:BDBM50492346 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50492346 Open - 10.1016/j.bmcl.2013.05.034 PMID: 23731946
PubChem CID71712902 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCc1ccc(CNC(=O)c2cccc(CNC(=O)c3ccccc3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057724/BDB057724.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057724/BDB057724.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057724/BDB057724.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057724/BDB057724.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057724/BDB057724.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50492346 IC50 62700 nM Low DOI: 10.1016/j.bmcl.2013.05.034
PMID: 23731946 		1