< Back to small molecule database

US20240041837, Example 20

E3L032098
Internal ID: BDB032098
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB032098/BDB032098.sdf
Basic Properties
Compound ID
E3L032098
Internal ID
BDB032098
Molecular formula
C37H42N4O3S
Molecular weight
622.835000
Exact mass
622.297762
XLogP
6.7313
TPSA
85.9900
HBA / HBD
4 / 1
Rotatable bonds
12
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 896.00000000 nM
1 activity record(s) imported
InChIKey
AUNDLDUABXMSHF-UHFFFAOYSA-N
SMILES
CCn1c(CCCc2cccc(-c3cccc(CNS(=O)(=O)c4ccccc4)c3)c2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
Aliases
BDBM649646 (preferred) US20240041837, Example 20 (source_name) BDBM649646 (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:BDBM649646 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM649646 Open - 10.7270/Q29K4GFD
PubChem CID76286302 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(CCCc2cccc(-c3cccc(CNS(=O)(=O)c4ccccc4)c3)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/BDB032098/BDB032098.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032098/BDB032098.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032098/BDB032098.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032098/BDB032098.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032098/BDB032098.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM649646 IC50 896 nM Moderate DOI: 10.7270/Q29K4GFD 1