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BDBM50535430

E3L059753
Internal ID: BDB059753
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059753/BDB059753.sdf
Basic Properties
Compound ID
E3L059753
Internal ID
BDB059753
Molecular formula
C25H26N2O5
Molecular weight
434.492000
Exact mass
434.184172
XLogP
5.9741
TPSA
89.7100
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 2400.00000000 nM
1 activity record(s) imported
InChIKey
ZDSBAQWGOKEOKX-CYYJNZCTSA-N
SMILES
COc1ccc(/N=N/c2ccc(OCCc3ccc(OC(C)(C)C(=O)O)cc3)cc2)cc1
Aliases
BDBM50535430 (preferred) BDBM50535430 (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:BDBM50535430 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50535430 Open - 10.1021/acsmedchemlett.8b00574 PMID: 30996794
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/N=N/c2ccc(OCCc3ccc(OC(C)(C)C(=O)O)cc3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059753/BDB059753.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059753/BDB059753.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059753/BDB059753.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059753/BDB059753.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059753/BDB059753.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50535430 EC50 2400 nM Low DOI: 10.1021/acsmedchemlett.8b00574
PMID: 30996794 		1