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BDBM50418557

E3L055490
Internal ID: BDB055490
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055490/BDB055490.sdf
Basic Properties
Compound ID
E3L055490
Internal ID
BDB055490
Molecular formula
C26H25NO4
Molecular weight
415.489000
Exact mass
415.178358
XLogP
4.9952
TPSA
75.9600
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
Ki unknown 12.00000000 nM
4 activity record(s) imported
InChIKey
RMDJIMNZUHKLRF-DEOSSOPVSA-N
SMILES
CC(CC(=O)c1ccccc1)=N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
Aliases
BDBM50418557 (preferred) (2S)-2-[(4-oxo-4-phenylbutan-2-ylidene)amino]-3-(4-phenylmethoxyphenyl)propanoic acid (source_name) BDBM50418557 (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:BDBM50418557 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418557 Open - 10.1021/jm9804127; 10.1016/j.ejmech.2007.03.004 PMID: 9836620; 17482722
PubChem CID54274028 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(CC(=O)c1ccccc1)=N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055490/BDB055490.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055490/BDB055490.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055490/BDB055490.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055490/BDB055490.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055490/BDB055490.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418557 EC50 229 nM Moderate DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418557 Ki 126000000 nM Low DOI: 10.1016/j.ejmech.2007.03.004
PMID: 17482722 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418557 Ki 12 nM High DOI: 10.1021/jm9804127
PMID: 9836620 		2 source records