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US20250197363, Example 27

E3L039284
Internal ID: BDB039284
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB039284/BDB039284.sdf
Basic Properties
Compound ID
E3L039284
Internal ID
BDB039284
Molecular formula
C21H19F3N2O4S2
Molecular weight
484.521000
Exact mass
484.073834
XLogP
5.9464
TPSA
81.5400
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 595.00000000 nM
1 activity record(s) imported
InChIKey
YWDZEMYMLXVOCA-UHFFFAOYSA-N
SMILES
Cc1cc(SCc2nnc(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OC(C)(C)C(=O)O
Aliases
BDBM751488 (preferred) US20250197363, Example 27 (source_name) BDBM751488 (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:BDBM751488 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM751488 Open - 10.7270/Q2765KXW
PubChem CID169187919 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(SCc2nnc(-c3ccc(OC(F)(F)F)cc3)s2)ccc1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039284/BDB039284.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039284/BDB039284.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039284/BDB039284.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039284/BDB039284.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039284/BDB039284.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM751488 EC50 595 nM Moderate DOI: 10.7270/Q2765KXW 1