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US20250197363, Example 9

E3L039269
Internal ID: BDB039269
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB039269/BDB039269.sdf
Basic Properties
Compound ID
E3L039269
Internal ID
BDB039269
Molecular formula
C18H15FN2O3S2
Molecular weight
390.461000
Exact mass
390.050813
XLogP
4.4083
TPSA
72.3100
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 2437.00000000 nM
1 activity record(s) imported
InChIKey
LMPZFBKKIGULRC-UHFFFAOYSA-N
SMILES
Cc1cc(SCc2nnc(-c3ccc(F)cc3)s2)ccc1OCC(=O)O
Aliases
BDBM751473 (preferred) US20250197363, Example 9 (source_name) BDBM751473 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM751473 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM751473 Open - 10.7270/Q2765KXW
PubChem CID169187929 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(SCc2nnc(-c3ccc(F)cc3)s2)ccc1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039269/BDB039269.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039269/BDB039269.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039269/BDB039269.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039269/BDB039269.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039269/BDB039269.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM751473 EC50 2437 nM Low DOI: 10.7270/Q2765KXW 1