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BDBM50344339

E3L053292
Internal ID: BDB053292
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053292/BDB053292.sdf
Basic Properties
Compound ID
E3L053292
Internal ID
BDB053292
Molecular formula
C26H27NO4
Molecular weight
417.505000
Exact mass
417.194008
XLogP
4.9455
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 74.00000000 nM
2 activity record(s) imported
InChIKey
ZDLLLSMGUYNIKU-UHFFFAOYSA-N
SMILES
CCC(Cc1ccc(OC)c(CNC(=O)c2cccc(-c3ccccc3)c2)c1)C(=O)O
Aliases
BDBM50344339 (preferred) rac-2-(4-Methoxy-3-((3-phenylbenzamido)methyl)benzyl)butanoic acid (source_name) BDBM50344339 (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:BDBM50344339 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50344339 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50344339 Open - 10.1016/j.bmc.2011.03.064 PMID: 21530275
PubChem CID24890167 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Cc1ccc(OC)c(CNC(=O)c2cccc(-c3ccccc3)c2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053292/BDB053292.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053292/BDB053292.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053292/BDB053292.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053292/BDB053292.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053292/BDB053292.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50344339 EC50 74 nM High DOI: 10.1016/j.bmc.2011.03.064
PMID: 21530275 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50344339 EC50 710 nM Moderate DOI: 10.1016/j.bmc.2011.03.064
PMID: 21530275 		1