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BDBM50464041

E3L057154
Internal ID: BDB057154
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057154/BDB057154.sdf
Basic Properties
Compound ID
E3L057154
Internal ID
BDB057154
Molecular formula
C27H22O3
Molecular weight
394.470000
Exact mass
394.156895
XLogP
6.0953
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 890.00000000 nM
2 activity record(s) imported
InChIKey
DGMLYRGMJHVKNC-AREMUKBSSA-N
SMILES
O=C(O)[C@@H](Cc1ccc(-c2ccccc2)cc1)Oc1ccc(-c2ccccc2)cc1
Aliases
BDBM50464041 (preferred) (2R)-2-(4-phenylphenoxy)-3-(4-phenylphenyl)propanoic acid (source_name) BDBM50464041 (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:BDBM50464041 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50464041 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50464041 Open - 10.1021/acs.jmedchem.8b00835 PMID: 30199253
PubChem CID145986026 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@@H](Cc1ccc(-c2ccccc2)cc1)Oc1ccc(-c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057154/BDB057154.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057154/BDB057154.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057154/BDB057154.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057154/BDB057154.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057154/BDB057154.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50464041 EC50 2600 nM Low DOI: 10.1021/acs.jmedchem.8b00835
PMID: 30199253 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50464041 EC50 890 nM Moderate DOI: 10.1021/acs.jmedchem.8b00835
PMID: 30199253 		1