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BDBM50256106

E3L050046
Internal ID: BDB050046
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050046/BDB050046.sdf
Basic Properties
Compound ID
E3L050046
Internal ID
BDB050046
Molecular formula
C25H28N2O4
Molecular weight
420.509000
Exact mass
420.204907
XLogP
5.5668
TPSA
84.9200
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 0.00380000 nM
2 activity record(s) imported
InChIKey
JPMQKHBVHHYHGO-SLEBQGDGSA-N
SMILES
Cc1ccc(-c2nc(CCCCO/N=C(\CCC(=O)O)c3ccccc3)c(C)o2)cc1
Aliases
BDBM50256106 (preferred) 4-(4-(5-Methyl-2-p-tolyloxazol-4-yl)butoxyimino)-4-phenylbutanoic acid (source_name) BDBM50256106 (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:BDBM50256106 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50256106 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50256106 Open - 10.1016/j.bmcl.2008.10.062 PMID: 18976908
PubChem CID44571517 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nc(CCCCO/N=C(\CCC(=O)O)c3ccccc3)c(C)o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050046/BDB050046.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050046/BDB050046.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050046/BDB050046.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050046/BDB050046.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050046/BDB050046.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50256106 EC50 0.0038 nM Very high DOI: 10.1016/j.bmcl.2008.10.062
PMID: 18976908 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50256106 EC50 430 nM Moderate DOI: 10.1016/j.bmcl.2008.10.062
PMID: 18976908 		1