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US20240041837, Example 4

E3L032084
Internal ID: BDB032084
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB032084/BDB032084.sdf
Basic Properties
Compound ID
E3L032084
Internal ID
BDB032084
Molecular formula
C31H35N3O3
Molecular weight
497.639000
Exact mass
497.267842
XLogP
5.9510
TPSA
77.1200
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
SWHSUFGIJQIABO-UHFFFAOYSA-N
SMILES
CCn1c(CCCc2cccc(-c3ccc(C(=O)O)cc3)c2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
Aliases
BDBM649631 (preferred) US20240041837, Example 4 (source_name) BDBM649631 (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:BDBM649631 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM649631 Open - 10.7270/Q29K4GFD
PubChem CID76285850 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(CCCc2cccc(-c3ccc(C(=O)O)cc3)c2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032084/BDB032084.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032084/BDB032084.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032084/BDB032084.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032084/BDB032084.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032084/BDB032084.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM649631 IC50 110 nM Moderate DOI: 10.7270/Q29K4GFD 1