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US20240041837, Example 18

E3L032096
Internal ID: BDB032096
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB032096/BDB032096.sdf
Basic Properties
Compound ID
E3L032096
Internal ID
BDB032096
Molecular formula
C34H41N3O4
Molecular weight
555.719000
Exact mass
555.309707
XLogP
6.2786
TPSA
86.3500
HBA / HBD
4 / 1
Rotatable bonds
12
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 750.00000000 nM
1 activity record(s) imported
InChIKey
DTCNDHRGVQJYFN-UHFFFAOYSA-N
SMILES
CCOc1ccc(CC(=O)O)cc1-c1cccc(CCCc2nn(Cc3ccc(C(C)(C)C)cc3)c(=O)n2CC)c1
Aliases
BDBM649644 (preferred) US20240041837, Example 18 (source_name) BDBM649644 (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:BDBM649644 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM649644 Open - 10.7270/Q29K4GFD
PubChem CID76286300 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(CC(=O)O)cc1-c1cccc(CCCc2nn(Cc3ccc(C(C)(C)C)cc3)c(=O)n2CC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032096/BDB032096.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032096/BDB032096.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032096/BDB032096.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032096/BDB032096.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032096/BDB032096.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM649644 IC50 750 nM Moderate DOI: 10.7270/Q29K4GFD 1