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US20240041837, Example 24

E3L032102
Internal ID: BDB032102
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB032102/BDB032102.sdf
Basic Properties
Compound ID
E3L032102
Internal ID
BDB032102
Molecular formula
C32H38N4O4
Molecular weight
542.680000
Exact mass
542.289306
XLogP
5.2835
TPSA
99.2400
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 2531.00000000 nM
1 activity record(s) imported
InChIKey
MWBFYJGOUDQSNM-UHFFFAOYSA-N
SMILES
CCn1c(CCCc2cccc(-c3ccc(OC)c(CC(=O)O)c3)n2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
Aliases
BDBM649650 (preferred) US20240041837, Example 24 (source_name) BDBM649650 (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:BDBM649650 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM649650 Open - 10.7270/Q29K4GFD
PubChem CID90247710 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(CCCc2cccc(-c3ccc(OC)c(CC(=O)O)c3)n2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032102/BDB032102.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032102/BDB032102.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032102/BDB032102.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032102/BDB032102.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032102/BDB032102.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM649650 IC50 2531 nM Low DOI: 10.7270/Q29K4GFD 1