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BDBM50389676

E3L054908
Internal ID: BDB054908
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054908/BDB054908.sdf
Basic Properties
Compound ID
E3L054908
Internal ID
BDB054908
Molecular formula
C27H25ClO6
Molecular weight
480.944000
Exact mass
480.133966
XLogP
5.8052
TPSA
93.0600
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
34 / 3
Activity summary
EC50 unknown 60.00000000 nM
1 activity record(s) imported
InChIKey
UXQJTPBYVFDDEK-NTUHNPAUSA-N
SMILES
CC(C)(Oc1ccc(CCOc2ccc(/C=C/C(=O)c3cc(Cl)ccc3O)cc2)cc1)C(=O)O
Aliases
BDBM50389676 (preferred) 2-[4-[2-[4-[(E)-3-(5-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethyl]phenoxy]-2-methylpropanoic acid (source_name) BDBM50389676 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50389676 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389676 Open - 10.1021/jm101360s PMID: 22260081
PubChem CID70682504 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(CCOc2ccc(/C=C/C(=O)c3cc(Cl)ccc3O)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054908/BDB054908.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054908/BDB054908.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054908/BDB054908.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054908/BDB054908.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054908/BDB054908.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50389676 EC50 60 nM High DOI: 10.1021/jm101360s
PMID: 22260081 		1