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US20250186425, Example 4

E3L038765
Internal ID: BDB038765
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB038765/BDB038765.sdf
Basic Properties
Compound ID
E3L038765
Internal ID
BDB038765
Molecular formula
C21H15ClN4O4S
Molecular weight
454.895000
Exact mass
454.050254
XLogP
3.6495
TPSA
117.8400
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
FOPFFFSSLAQOLF-UHFFFAOYSA-N
SMILES
Cn1cc(Oc2cc(Cl)cc3[nH]c(-c4cc(C#N)ccc4S(C)(=O)=O)cc(=O)c23)cn1
Aliases
BDBM748286 (preferred) US20250186425, Example 4 (source_name) BDBM748286 (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:BDBM748286 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748286 Open - 10.7270/Q2KK9HC9
PubChem CID169182927 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(Oc2cc(Cl)cc3[nH]c(-c4cc(C#N)ccc4S(C)(=O)=O)cc(=O)c23)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038765/BDB038765.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038765/BDB038765.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038765/BDB038765.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038765/BDB038765.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038765/BDB038765.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM748286 EC50 550 nM Moderate DOI: 10.7270/Q2KK9HC9 1