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BDBM50467812

E3L057385
Internal ID: BDB057385
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057385/BDB057385.sdf
Basic Properties
Compound ID
E3L057385
Internal ID
BDB057385
Molecular formula
C17H17ClO6S
Molecular weight
384.837000
Exact mass
384.043437
XLogP
3.0462
TPSA
89.9000
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
25 / 2
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
DUSZVHNUEUIBPO-UHFFFAOYSA-N
SMILES
O=C(O)CS(=O)(=O)c1ccc(OCCCOc2cccc(Cl)c2)cc1
Aliases
BDBM50467812 (preferred) 2-[4-[3-(3-Chlorophenoxy)propoxy]phenyl]sulfonylacetic acid (source_name) BDBM50467812 (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:BDBM50467812 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50467812 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50467812 Open - 10.1016/j.ejmech.2018.09.071 PMID: 30296685
PubChem CID145986458 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CS(=O)(=O)c1ccc(OCCCOc2cccc(Cl)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057385/BDB057385.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057385/BDB057385.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057385/BDB057385.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057385/BDB057385.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057385/BDB057385.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50467812 EC50 >10000 nM Low DOI: 10.1016/j.ejmech.2018.09.071
PMID: 30296685 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50467812 EC50 >10000 nM Low DOI: 10.1016/j.ejmech.2018.09.071
PMID: 30296685 		1