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US11261170, Example 3

E3L024057
Internal ID: BDB024057
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB024057/BDB024057.sdf
Basic Properties
Compound ID
E3L024057
Internal ID
BDB024057
Molecular formula
C24H23NO4
Molecular weight
389.451000
Exact mass
389.162708
XLogP
4.9897
TPSA
76.4900
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 1933.00000000 nM
1 activity record(s) imported
InChIKey
XHFCMJZTTZYLNE-MDZDMXLPSA-N
SMILES
Cc1cc(/C=C/C(=O)c2cnc3ccccc3c2)cc(C)c1OC(C)(C)C(=O)O
Aliases
BDBM539864 (preferred) US11261170, Example 3 (source_name) BDBM539864 (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:BDBM539864 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM539864 Open - 10.7270/Q26H4MMP
PubChem CID142599792 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(/C=C/C(=O)c2cnc3ccccc3c2)cc(C)c1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024057/BDB024057.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024057/BDB024057.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024057/BDB024057.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024057/BDB024057.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024057/BDB024057.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM539864 EC50 1933 nM Low DOI: 10.7270/Q26H4MMP 1