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BDBM50486808

E3L057661
Internal ID: BDB057661
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057661/BDB057661.sdf
Basic Properties
Compound ID
E3L057661
Internal ID
BDB057661
Molecular formula
C25H24N2O4
Molecular weight
416.477000
Exact mass
416.173607
XLogP
4.9414
TPSA
77.4900
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
OCWDFPOKWYMLGH-HSZRJFAPSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](C(=O)O)n2cccc2)cc1
Aliases
BDBM50486808 (preferred) (2R)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid (source_name) BDBM50486808 (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:BDBM50486808 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50486808 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50486808 Open - 10.1007/s00044-011-9818-7
PubChem CID59096898 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](C(=O)O)n2cccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057661/BDB057661.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057661/BDB057661.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057661/BDB057661.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057661/BDB057661.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057661/BDB057661.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50486808 EC50 1288 nM Low DOI: 10.1007/s00044-011-9818-7 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50486808 EC50 20 nM High DOI: 10.1007/s00044-011-9818-7 1