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BDBM50492344

E3L057722
Internal ID: BDB057722
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057722/BDB057722.sdf
Basic Properties
Compound ID
E3L057722
Internal ID
BDB057722
Molecular formula
C28H30N2O4
Molecular weight
458.558000
Exact mass
458.220557
XLogP
4.6846
TPSA
86.7100
HBA / HBD
3 / 2
Rotatable bonds
10
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 38700.00000000 nM
1 activity record(s) imported
InChIKey
VAMPMUPMUQHHPT-UHFFFAOYSA-N
SMILES
CC(C)N(Cc1ccc(CCC(=O)O)cc1)C(=O)c1cccc(CNC(=O)c2ccccc2)c1
Aliases
BDBM50492344 (preferred) 3-[4-[[[3-(Benzamidomethyl)benzoyl]-propan-2-ylamino]methyl]phenyl]propanoic acid (source_name) BDBM50492344 (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:BDBM50492344 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50492344 Open - 10.1016/j.bmcl.2013.05.034 PMID: 23731946
PubChem CID71712906 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N(Cc1ccc(CCC(=O)O)cc1)C(=O)c1cccc(CNC(=O)c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057722/BDB057722.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057722/BDB057722.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057722/BDB057722.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057722/BDB057722.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057722/BDB057722.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50492344 IC50 38700 nM Low DOI: 10.1016/j.bmcl.2013.05.034
PMID: 23731946 		1