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US20250197363, Example 24

E3L039281
Internal ID: BDB039281
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB039281/BDB039281.sdf
Basic Properties
Compound ID
E3L039281
Internal ID
BDB039281
Molecular formula
C21H22N2O3S2
Molecular weight
414.552000
Exact mass
414.107185
XLogP
5.3562
TPSA
72.3100
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 1252.00000000 nM
1 activity record(s) imported
InChIKey
RSFUYJNOGXICGU-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2nnc(CSc3ccc(OC(C)(C)C(=O)O)c(C)c3)s2)cc1
Aliases
BDBM751485 (preferred) US20250197363, Example 24 (source_name) BDBM751485 (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:BDBM751485 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM751485 Open - 10.7270/Q2765KXW
PubChem CID169187876 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nnc(CSc3ccc(OC(C)(C)C(=O)O)c(C)c3)s2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039281/BDB039281.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039281/BDB039281.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039281/BDB039281.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039281/BDB039281.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039281/BDB039281.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM751485 EC50 1252 nM Low DOI: 10.7270/Q2765KXW 1