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BDBM50127919

E3L046227
Internal ID: BDB046227
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046227/BDB046227.sdf
Basic Properties
Compound ID
E3L046227
Internal ID
BDB046227
Molecular formula
C28H30N2O7S2
Molecular weight
570.689000
Exact mass
570.149443
XLogP
5.7732
TPSA
126.9500
HBA / HBD
8 / 3
Rotatable bonds
13
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
VPTAHVMPJGDDSU-UHFFFAOYSA-N
SMILES
CCCc1cc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1
Aliases
BDBM50127919 (preferred) N-[4-(4-{3-[4-(2,4-Dioxo-thiazolidin-5-yl)-phenoxy]-propoxy}-3-propyl-phenoxy)-phenyl]-methanesulfonamide (source_name) BDBM50127919 (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:BDBM50127919 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50127919 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50127919 Open - 10.1016/s0960-894x(03)00257-9 PMID: 12729668
PubChem CID91932571 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046227/BDB046227.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046227/BDB046227.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046227/BDB046227.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046227/BDB046227.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046227/BDB046227.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50127919 IC50 >50000 nM Low DOI: 10.1016/s0960-894x(03)00257-9
PMID: 12729668 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50127919 IC50 2000 nM Low DOI: 10.1016/s0960-894x(03)00257-9
PMID: 12729668 		1