< Back to small molecule database

BDBM50418561

E3L055494
Internal ID: BDB055494
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055494/BDB055494.sdf
Basic Properties
Compound ID
E3L055494
Internal ID
BDB055494
Molecular formula
C29H25NO4
Molecular weight
451.522000
Exact mass
451.178358
XLogP
5.6044
TPSA
75.6300
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
Ki unknown 1259.00000000 nM
2 activity record(s) imported
InChIKey
LJWVXKXONHTZHU-MHZLTWQESA-N
SMILES
O=C(c1ccccc1)c1ccc(N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)cc1
Aliases
BDBM50418561 (preferred) (2S)-2-(4-benzoylanilino)-3-(4-phenylmethoxyphenyl)propanoic acid (source_name) BDBM50418561 (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:BDBM50418561 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418561 Open - 10.1021/jm9804127; 10.1016/j.ejmech.2007.03.004 PMID: 9836620; 17482722
PubChem CID44364361 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccccc1)c1ccc(N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055494/BDB055494.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055494/BDB055494.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055494/BDB055494.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055494/BDB055494.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055494/BDB055494.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418561 Ki 169000000 nM Low DOI: 10.1016/j.ejmech.2007.03.004
PMID: 17482722 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418561 Ki 1259 nM Low DOI: 10.1021/jm9804127
PMID: 9836620 		1