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BDBM50382061

E3L054596
Internal ID: BDB054596
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054596/BDB054596.sdf
Basic Properties
Compound ID
E3L054596
Internal ID
BDB054596
Molecular formula
C22H26ClF3N2O7S
Molecular weight
554.971000
Exact mass
554.110135
XLogP
3.9864
TPSA
113.0500
HBA / HBD
8 / 1
Rotatable bonds
14
Heavy atoms / rings
36 / 2
Activity summary
EC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
VVYWWDYJVGLJJS-UHFFFAOYSA-N
SMILES
COCCCS(=O)(=O)NC(=O)CCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
Aliases
BDBM50382061 (preferred) 3-[2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-4-(2-methoxyethoxy)phenyl]-N-[(3-methoxypropyl)sulfonyl]propanamide (source_name) BDBM50382061 (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:BDBM50382061 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382061 Open - 10.1016/j.bmc.2012.03.036 PMID: 22503460
PubChem CID68552853 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCS(=O)(=O)NC(=O)CCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054596/BDB054596.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054596/BDB054596.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054596/BDB054596.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054596/BDB054596.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054596/BDB054596.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50382061 EC50 11 nM High DOI: 10.1016/j.bmc.2012.03.036
PMID: 22503460 		1