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US20250186425, Example 1

E3L038762
Internal ID: BDB038762
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB038762/BDB038762.sdf
Basic Properties
Compound ID
E3L038762
Internal ID
BDB038762
Molecular formula
C23H14ClFN2O4S
Molecular weight
468.893000
Exact mass
468.034684
XLogP
5.0551
TPSA
100.0200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
UCXQPWJEIRUHMA-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1ccc(C#N)cc1-c1cc(=O)c2c(Oc3ccc(Cl)cc3)cc(F)cc2[nH]1
Aliases
BDBM748283 (preferred) US20250186425, Example 1 (source_name) BDBM748283 (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:BDBM748283 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748283 Open - 10.7270/Q2KK9HC9
PubChem CID169182922 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1ccc(C#N)cc1-c1cc(=O)c2c(Oc3ccc(Cl)cc3)cc(F)cc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038762/BDB038762.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038762/BDB038762.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038762/BDB038762.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038762/BDB038762.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038762/BDB038762.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM748283 EC50 550 nM Moderate DOI: 10.7270/Q2KK9HC9 1