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BDBM50418570

E3L055503
Internal ID: BDB055503
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055503/BDB055503.sdf
Basic Properties
Compound ID
E3L055503
Internal ID
BDB055503
Molecular formula
C21H23NO4
Molecular weight
353.418000
Exact mass
353.162708
XLogP
3.7013
TPSA
75.9600
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
26 / 2
Activity summary
Ki unknown 1950.00000000 nM
2 activity record(s) imported
InChIKey
CYIJYTDAFMHGTK-FQEVSTJZSA-N
SMILES
CC(=O)CC(C)=N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
Aliases
BDBM50418570 (preferred) (2S)-2-(4-oxopentan-2-ylideneamino)-3-(4-phenylmethoxyphenyl)propanoic acid (source_name) BDBM50418570 (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:BDBM50418570 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418570 Open - 10.1021/jm9804127; 10.1016/j.ejmech.2007.03.004 PMID: 9836620; 17482722
PubChem CID53746690 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)CC(C)=N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055503/BDB055503.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055503/BDB055503.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055503/BDB055503.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055503/BDB055503.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055503/BDB055503.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418570 Ki 1950 nM Low DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418570 Ki 175000000 nM Low DOI: 10.1016/j.ejmech.2007.03.004
PMID: 17482722 		1