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BDBM50382062

E3L054597
Internal ID: BDB054597
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054597/BDB054597.sdf
Basic Properties
Compound ID
E3L054597
Internal ID
BDB054597
Molecular formula
C24H22ClF3N2O6S
Molecular weight
558.962000
Exact mass
558.083920
XLogP
5.0090
TPSA
103.8200
HBA / HBD
7 / 1
Rotatable bonds
11
Heavy atoms / rings
37 / 3
Activity summary
EC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
RXLZVJXUTRDUPX-UHFFFAOYSA-N
SMILES
COCCOc1ccc(CCC(=O)NS(=O)(=O)c2ccccc2)c(Oc2ncc(C(F)(F)F)cc2Cl)c1
Aliases
BDBM50382062 (preferred) N-(benzenesulfonyl)-3-[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy-4-(2-methoxyethoxy)phenyl]propanamide (source_name) BDBM50382062 (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:BDBM50382062 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382062 Open - 10.1016/j.bmc.2012.03.036 PMID: 22503460
PubChem CID68549581 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOc1ccc(CCC(=O)NS(=O)(=O)c2ccccc2)c(Oc2ncc(C(F)(F)F)cc2Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054597/BDB054597.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054597/BDB054597.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054597/BDB054597.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054597/BDB054597.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054597/BDB054597.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50382062 EC50 32 nM High DOI: 10.1016/j.bmc.2012.03.036
PMID: 22503460 		1