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US11261170, Example 2

E3L024056
Internal ID: BDB024056
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB024056/BDB024056.sdf
Basic Properties
Compound ID
E3L024056
Internal ID
BDB024056
Molecular formula
C23H22O4S
Molecular weight
394.492000
Exact mass
394.123880
XLogP
5.6562
TPSA
63.6000
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 1211.00000000 nM
1 activity record(s) imported
InChIKey
ZAJBALGZMIMWGY-MDZDMXLPSA-N
SMILES
Cc1cc(/C=C/C(=O)c2cc3ccccc3s2)cc(C)c1OC(C)(C)C(=O)O
Aliases
BDBM539863 (preferred) US11261170, Example 2 (source_name) BDBM539863 (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:BDBM539863 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM539863 Open - 10.7270/Q26H4MMP
PubChem CID142599789 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(/C=C/C(=O)c2cc3ccccc3s2)cc(C)c1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024056/BDB024056.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024056/BDB024056.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024056/BDB024056.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024056/BDB024056.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024056/BDB024056.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM539863 EC50 1211 nM Low DOI: 10.7270/Q26H4MMP 1