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US11261170, Example 17

E3L024066
Internal ID: BDB024066
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB024066/BDB024066.sdf
Basic Properties
Compound ID
E3L024066
Internal ID
BDB024066
Molecular formula
C25H25NO4S
Molecular weight
435.545000
Exact mass
435.150429
XLogP
5.7116
TPSA
76.4900
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 123.00000000 nM
1 activity record(s) imported
InChIKey
OKGXUOLESKAPDV-ZHACJKMWSA-N
SMILES
CSc1nc2ccccc2cc1C(=O)/C=C/c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
Aliases
BDBM539993 (preferred) US11261170, Example 17 (source_name) BDBM539993 (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:BDBM539993 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM539993 Open - 10.7270/Q26H4MMP
PubChem CID142599787 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1nc2ccccc2cc1C(=O)/C=C/c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024066/BDB024066.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024066/BDB024066.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024066/BDB024066.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024066/BDB024066.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024066/BDB024066.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM539993 EC50 123 nM Moderate DOI: 10.7270/Q26H4MMP 1