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BDBM50312460

E3L052057
Internal ID: BDB052057
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052057/BDB052057.sdf
Basic Properties
Compound ID
E3L052057
Internal ID
BDB052057
Molecular formula
C29H28ClNO6S2
Molecular weight
586.131000
Exact mass
585.104657
XLogP
7.5624
TPSA
87.1100
HBA / HBD
8 / 1
Rotatable bonds
14
Heavy atoms / rings
39 / 4
Activity summary
EC50 unknown 800.00000000 nM
2 activity record(s) imported
InChIKey
QPMSGYPLYWKSPZ-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc(SCCCCOc3ccc(OCC(=O)O)cc3Cl)sc2-c2ccc(OC)cc2)cc1
Aliases
BDBM50312460 (preferred) 2-(4-(4-(4,5-Bis(4-methoxyphenyl)thiazol-2-ylthio)butoxy)-3-chlorophenyl)acetic Acid (source_name) BDBM50312460 (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:BDBM50312460 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50312460 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50312460 Open - 10.1021/jm9007399 PMID: 19928766
PubChem CID46878727 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc(SCCCCOc3ccc(OCC(=O)O)cc3Cl)sc2-c2ccc(OC)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052057/BDB052057.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052057/BDB052057.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052057/BDB052057.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052057/BDB052057.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052057/BDB052057.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50312460 EC50 800 nM Moderate DOI: 10.1021/jm9007399
PMID: 19928766 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50312460 EC50 2560 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1