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BDBM50535435

E3L059758
Internal ID: BDB059758
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059758/BDB059758.sdf
Basic Properties
Compound ID
E3L059758
Internal ID
BDB059758
Molecular formula
C24H23BrN2O4
Molecular weight
483.362000
Exact mass
482.084119
XLogP
6.7280
TPSA
80.4800
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 810.00000000 nM
1 activity record(s) imported
InChIKey
RWMVPGSSTVBOHU-CYYJNZCTSA-N
SMILES
CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccc(Br)cc3)cc2)cc1)C(=O)O
Aliases
BDBM50535435 (preferred) BDBM50535435 (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:BDBM50535435 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50535435 Open - 10.1021/acsmedchemlett.8b00574 PMID: 30996794
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccc(Br)cc3)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059758/BDB059758.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059758/BDB059758.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059758/BDB059758.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059758/BDB059758.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059758/BDB059758.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50535435 EC50 810 nM Moderate DOI: 10.1021/acsmedchemlett.8b00574
PMID: 30996794 		1