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US20240041837, Example 5

E3L032085
Internal ID: BDB032085
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB032085/BDB032085.sdf
Basic Properties
Compound ID
E3L032085
Internal ID
BDB032085
Molecular formula
C36H43N3O4
Molecular weight
581.757000
Exact mass
581.325357
XLogP
6.7677
TPSA
86.3500
HBA / HBD
4 / 1
Rotatable bonds
12
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 137.00000000 nM
1 activity record(s) imported
InChIKey
GWZBMEDZPARWQH-UHFFFAOYSA-N
SMILES
CCOc1ccc(-c2cccc(CCCc3nn(Cc4ccc(C(C)(C)C)cc4)c(=O)n3CC)c2)cc1C1(C(=O)O)CC1
Aliases
BDBM649632 (preferred) US20240041837, Example 5 (source_name) BDBM649632 (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:BDBM649632 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM649632 Open - 10.7270/Q29K4GFD
PubChem CID76285851 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(-c2cccc(CCCc3nn(Cc4ccc(C(C)(C)C)cc4)c(=O)n3CC)c2)cc1C1(C(=O)O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032085/BDB032085.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032085/BDB032085.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032085/BDB032085.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032085/BDB032085.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032085/BDB032085.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM649632 IC50 137 nM Moderate DOI: 10.7270/Q29K4GFD 1