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BDBM50349832

E3L053561
Internal ID: BDB053561
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053561/BDB053561.sdf
Basic Properties
Compound ID
E3L053561
Internal ID
BDB053561
Molecular formula
C29H29NO5
Molecular weight
471.553000
Exact mass
471.204573
XLogP
5.3244
TPSA
83.9100
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 1700.00000000 nM
2 activity record(s) imported
InChIKey
PMFWRAGPLVIDGB-NRFANRHFSA-N
SMILES
CCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(C[C@H](CC)C(=O)O)cc1
Aliases
BDBM50349832 (preferred) (2S)-2-[[4-[2-[4-(1,3-dioxoisoindol-2-yl)-2-ethoxyphenyl]ethyl]phenyl]methyl]butanoic acid (source_name) BDBM50349832 (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:BDBM50349832 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50349832 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50349832 Open - 10.1016/j.bmc.2011.03.065 PMID: 21514830
PubChem CID56666267 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(C[C@H](CC)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053561/BDB053561.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053561/BDB053561.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053561/BDB053561.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053561/BDB053561.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053561/BDB053561.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50349832 EC50 1700 nM Low DOI: 10.1016/j.bmc.2011.03.065
PMID: 21514830 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50349832 EC50 3200 nM Low DOI: 10.1016/j.bmc.2011.03.065
PMID: 21514830 		1