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BDBM50309068

E3L051760
Internal ID: BDB051760
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051760/BDB051760.sdf
Basic Properties
Compound ID
E3L051760
Internal ID
BDB051760
Molecular formula
C24H30N2O6
Molecular weight
442.512000
Exact mass
442.210387
XLogP
4.5103
TPSA
98.9400
HBA / HBD
7 / 1
Rotatable bonds
14
Heavy atoms / rings
32 / 2
Activity summary
EC50 unknown 100.00000000 nM
2 activity record(s) imported
InChIKey
NRVBZUVHXBZFDN-BWDNKYJZSA-N
SMILES
COc1ccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)cc1OC
Aliases
BDBM50309068 (preferred) (4Z)-4-[4-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (source_name) BDBM50309068 (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:BDBM50309068 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50309068 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50309068 Open - 10.1016/j.bmcl.2009.12.022 PMID: 20022492
PubChem CID46229870 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051760/BDB051760.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051760/BDB051760.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051760/BDB051760.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051760/BDB051760.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051760/BDB051760.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50309068 EC50 100 nM High DOI: 10.1016/j.bmcl.2009.12.022
PMID: 20022492 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50309068 EC50 800 nM Moderate DOI: 10.1016/j.bmcl.2009.12.022
PMID: 20022492 		1