< Back to small molecule database

BDBM50309069

E3L051761
Internal ID: BDB051761
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051761/BDB051761.sdf
Basic Properties
Compound ID
E3L051761
Internal ID
BDB051761
Molecular formula
C24H30N2O4
Molecular weight
410.514000
Exact mass
410.220557
XLogP
5.1099
TPSA
80.4800
HBA / HBD
5 / 1
Rotatable bonds
12
Heavy atoms / rings
30 / 2
Activity summary
EC50 unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
AHSPCWCKKHRZAG-WHVOXNPRSA-N
SMILES
C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(C)c(C)c1
Aliases
BDBM50309069 (preferred) (4Z)-4-[4-[(E)-1-(3,4-dimethylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (source_name) BDBM50309069 (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:BDBM50309069 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50309069 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50309069 Open - 10.1016/j.bmcl.2009.12.022 PMID: 20022492
PubChem CID46229871 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccc(C)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051761/BDB051761.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051761/BDB051761.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051761/BDB051761.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051761/BDB051761.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051761/BDB051761.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50309069 EC50 2 nM Very high DOI: 10.1016/j.bmcl.2009.12.022
PMID: 20022492 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50309069 EC50 1000 nM Moderate DOI: 10.1016/j.bmcl.2009.12.022
PMID: 20022492 		1