< Back to small molecule database

US20250197363, Example 15

E3L039273
Internal ID: BDB039273
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB039273/BDB039273.sdf
Basic Properties
Compound ID
E3L039273
Internal ID
BDB039273
Molecular formula
C18H13F3N2O3S2
Molecular weight
426.441000
Exact mass
426.031969
XLogP
4.6865
TPSA
72.3100
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 4014.00000000 nM
1 activity record(s) imported
InChIKey
RNBVWAQFIQFBJF-UHFFFAOYSA-N
SMILES
Cc1cc(SCc2nnc(-c3cc(F)c(F)c(F)c3)s2)ccc1OCC(=O)O
Aliases
BDBM751477 (preferred) US20250197363, Example 15 (source_name) BDBM751477 (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:BDBM751477 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM751477 Open - 10.7270/Q2765KXW
PubChem CID169187892 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(SCc2nnc(-c3cc(F)c(F)c(F)c3)s2)ccc1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039273/BDB039273.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039273/BDB039273.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039273/BDB039273.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039273/BDB039273.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039273/BDB039273.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM751477 EC50 4014 nM Low DOI: 10.7270/Q2765KXW 1