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BDBM50418559

E3L055492
Internal ID: BDB055492
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055492/BDB055492.sdf
Basic Properties
Compound ID
E3L055492
Internal ID
BDB055492
Molecular formula
C27H27NO4
Molecular weight
429.516000
Exact mass
429.194008
XLogP
5.0836
TPSA
64.9600
HBA / HBD
5 / 0
Rotatable bonds
10
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 692.00000000 nM
3 activity record(s) imported
InChIKey
RGYNFWCLFWBFSS-VWLOTQADSA-N
SMILES
COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N=C(C)CC(=O)c1ccccc1
Aliases
BDBM50418559 (preferred) methyl (2S)-2-[(4-oxo-4-phenylbutan-2-ylidene)amino]-3-(4-phenylmethoxyphenyl)propanoate (source_name) BDBM50418559 (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:BDBM50418559 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418559 Open - 10.1021/jm9804127; 10.1016/j.ejmech.2007.03.004 PMID: 9836620; 17482722
PubChem CID54266231 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N=C(C)CC(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055492/BDB055492.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055492/BDB055492.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055492/BDB055492.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055492/BDB055492.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055492/BDB055492.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418559 EC50 692 nM Moderate DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418559 Ki 163000000 nM Low DOI: 10.1016/j.ejmech.2007.03.004
PMID: 17482722 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418559 Ki 759 nM Moderate DOI: 10.1021/jm9804127
PMID: 9836620 		1