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US20240041837, Example 26

E3L032104
Internal ID: BDB032104
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB032104/BDB032104.sdf
Basic Properties
Compound ID
E3L032104
Internal ID
BDB032104
Molecular formula
C32H39N5O4
Molecular weight
557.695000
Exact mass
557.300205
XLogP
5.0686
TPSA
112.1300
HBA / HBD
6 / 1
Rotatable bonds
12
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 1238.00000000 nM
1 activity record(s) imported
InChIKey
SPQYDSGPLQUBFF-UHFFFAOYSA-N
SMILES
CCOc1ccc(-c2nccc(CCCc3nn(Cc4ccc(C(C)(C)C)cc4)c(=O)n3CC)n2)cc1CC(=O)O
Aliases
BDBM649652 (preferred) US20240041837, Example 26 (source_name) BDBM649652 (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:BDBM649652 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM649652 Open - 10.7270/Q29K4GFD
PubChem CID76286599 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(-c2nccc(CCCc3nn(Cc4ccc(C(C)(C)C)cc4)c(=O)n3CC)n2)cc1CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032104/BDB032104.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032104/BDB032104.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032104/BDB032104.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032104/BDB032104.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032104/BDB032104.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM649652 IC50 1238 nM Low DOI: 10.7270/Q29K4GFD 1