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BDBM50309070

E3L051762
Internal ID: BDB051762
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051762/BDB051762.sdf
Basic Properties
Compound ID
E3L051762
Internal ID
BDB051762
Molecular formula
C24H30N2O5
Molecular weight
426.513000
Exact mass
426.215472
XLogP
4.8101
TPSA
89.7100
HBA / HBD
6 / 1
Rotatable bonds
13
Heavy atoms / rings
31 / 2
Activity summary
EC50 unknown 5.00000000 nM
2 activity record(s) imported
InChIKey
FZVUSQZMCWMVEM-LRHXISMSSA-N
SMILES
COc1cc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)ccc1C
Aliases
BDBM50309070 (preferred) (4Z)-4-[4-[(E)-1-(3-methoxy-4-methylphenyl)ethylideneamino]oxybutoxyimino]-4-phenylbutanoic acid (source_name) BDBM50309070 (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:BDBM50309070 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50309070 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50309070 Open - 10.1016/j.bmcl.2009.12.022 PMID: 20022492
PubChem CID46216832 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(/C(C)=N/OCCCCO/N=C(/CCC(=O)O)c2ccccc2)ccc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051762/BDB051762.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051762/BDB051762.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051762/BDB051762.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051762/BDB051762.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051762/BDB051762.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50309070 EC50 5 nM Very high DOI: 10.1016/j.bmcl.2009.12.022
PMID: 20022492 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50309070 EC50 1600 nM Low DOI: 10.1016/j.bmcl.2009.12.022
PMID: 20022492 		1