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BDBM50471996

E3L057517
Internal ID: BDB057517
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057517/BDB057517.sdf
Basic Properties
Compound ID
E3L057517
Internal ID
BDB057517
Molecular formula
C31H29NO4
Molecular weight
479.576000
Exact mass
479.209658
XLogP
6.1668
TPSA
75.6300
HBA / HBD
4 / 2
Rotatable bonds
11
Heavy atoms / rings
36 / 4
Activity summary
Ki unknown 269.00000000 nM
1 activity record(s) imported
InChIKey
ZWXJREAJFOWGEZ-LJAQVGFWSA-N
SMILES
CCc1ccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1
Aliases
BDBM50471996 (preferred) (2S)-2-(2-benzoylanilino)-3-[4-[(4-ethylphenyl)methoxy]phenyl]propanoic acid (source_name) BDBM50471996 (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:BDBM50471996 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50471996 Open - 10.1021/jm980413z PMID: 9836621
PubChem CID10696048 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057517/BDB057517.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057517/BDB057517.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057517/BDB057517.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057517/BDB057517.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057517/BDB057517.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50471996 Ki 269 nM Moderate DOI: 10.1021/jm980413z
PMID: 9836621 		1