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BDBM50131510

E3L046361
Internal ID: BDB046361
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046361/BDB046361.sdf
Basic Properties
Compound ID
E3L046361
Internal ID
BDB046361
Molecular formula
C31H35NO5S
Molecular weight
533.690000
Exact mass
533.223594
XLogP
7.6002
TPSA
80.7800
HBA / HBD
6 / 2
Rotatable bonds
13
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 291.00000000 nM
3 activity record(s) imported
InChIKey
KOORCTXLJYXCCH-UHFFFAOYSA-N
SMILES
CCCc1cc(Oc2ccc(CC(C)C)cc2)ccc1OCCCOc1cccc(-c2sc(=O)[nH]c2O)c1
Aliases
BDBM50131510 (preferred) 5-(3-{3-[4-(4-Isobutyl-phenoxy)-2-propyl-phenoxy]-propoxy}-phenyl)-thiazolidine-2,4-dione (source_name) BDBM50131510 (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:BDBM50131510 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50131510 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50131510 Open - 10.1016/s0960-894x(03)00505-5; 10.1016/j.ejmech.2011.03.040 PMID: 12873517; 21482446
PubChem CID91932625 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(Oc2ccc(CC(C)C)cc2)ccc1OCCCOc1cccc(-c2sc(=O)[nH]c2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046361/BDB046361.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046361/BDB046361.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046361/BDB046361.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046361/BDB046361.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046361/BDB046361.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50131510 IC50 >10000 nM Low DOI: 10.1016/s0960-894x(03)00505-5
PMID: 12873517 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50131510 IC50 291 nM Moderate DOI: 10.1016/s0960-894x(03)00505-5
PMID: 12873517 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50131510 IC50 291 nM Moderate DOI: 10.1016/j.ejmech.2011.03.040
PMID: 21482446 		1