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BDBM50540555

E3L059932
Internal ID: BDB059932
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059932/BDB059932.sdf
Basic Properties
Compound ID
E3L059932
Internal ID
BDB059932
Molecular formula
C30H28ClN3O5S
Molecular weight
578.090000
Exact mass
577.143820
XLogP
7.0394
TPSA
106.4200
HBA / HBD
7 / 1
Rotatable bonds
11
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 210.00000000 nM
1 activity record(s) imported
InChIKey
PJQDOFZHUXFGEA-ULIFNZDWSA-N
SMILES
CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1
Aliases
BDBM50540555 (preferred) BDBM50540555 (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:BDBM50540555 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540555 Open - 10.1021/acsmedchemlett.9b00666 PMID: 32435362
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059932/BDB059932.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059932/BDB059932.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059932/BDB059932.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059932/BDB059932.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059932/BDB059932.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50540555 IC50 210 nM Moderate DOI: 10.1021/acsmedchemlett.9b00666
PMID: 32435362 		1