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US20250197363, Example 22

E3L039279
Internal ID: BDB039279
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB039279/BDB039279.sdf
Basic Properties
Compound ID
E3L039279
Internal ID
BDB039279
Molecular formula
C19H20N2O2S2
Molecular weight
372.515000
Exact mass
372.096620
XLogP
4.4853
TPSA
55.2400
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
25 / 3
Activity summary
EC50 unknown 574.00000000 nM
1 activity record(s) imported
InChIKey
LVMAOWGPZXNLMG-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2nnc(CSc3ccc(OCCO)c(C)c3)s2)cc1
Aliases
BDBM751483 (preferred) US20250197363, Example 22 (source_name) BDBM751483 (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:BDBM751483 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM751483 Open - 10.7270/Q2765KXW
PubChem CID176792277 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nnc(CSc3ccc(OCCO)c(C)c3)s2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039279/BDB039279.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039279/BDB039279.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039279/BDB039279.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039279/BDB039279.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039279/BDB039279.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM751483 EC50 574 nM Moderate DOI: 10.7270/Q2765KXW 1