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BDBM50492345

E3L057723
Internal ID: BDB057723
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057723/BDB057723.sdf
Basic Properties
Compound ID
E3L057723
Internal ID
BDB057723
Molecular formula
C29H32N2O4
Molecular weight
472.585000
Exact mass
472.236208
XLogP
5.0284
TPSA
77.9200
HBA / HBD
3 / 1
Rotatable bonds
11
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 56200.00000000 nM
1 activity record(s) imported
InChIKey
IAQOOLYXPHJVBK-UHFFFAOYSA-N
SMILES
CCN(Cc1cccc(C(=O)N(CC)Cc2ccc(CCC(=O)O)cc2)c1)C(=O)c1ccccc1
Aliases
BDBM50492345 (preferred) 3-[4-[[[3-[[Benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]phenyl]propanoic acid (source_name) BDBM50492345 (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:BDBM50492345 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50492345 Open - 10.1016/j.bmcl.2013.05.034 PMID: 23731946
PubChem CID71713038 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(Cc1cccc(C(=O)N(CC)Cc2ccc(CCC(=O)O)cc2)c1)C(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057723/BDB057723.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057723/BDB057723.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057723/BDB057723.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057723/BDB057723.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057723/BDB057723.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50492345 IC50 56200 nM Low DOI: 10.1016/j.bmcl.2013.05.034
PMID: 23731946 		1