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BDBM190488

E3L007930
Internal ID: BDB007930
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB007930/BDB007930.sdf
Basic Properties
Compound ID
E3L007930
Internal ID
BDB007930
Molecular formula
C26H26O6S
Molecular weight
466.555000
Exact mass
466.145010
XLogP
5.0227
TPSA
82.0600
HBA / HBD
6 / 1
Rotatable bonds
11
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 7000.00000000 nM
2 activity record(s) imported
InChIKey
ABVHEHZICJEVGU-UHFFFAOYSA-N
SMILES
COc1ccc(CCOC(=O)Cc2ccc(SCc3ccccc3C(=O)O)cc2)cc1OC
Aliases
BDBM190488 (preferred) 2-[[4-[2-[2-(3,4-Dimethoxyphenyl)ethoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid (source_name) BDBM190488 (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:BDBM190488 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM190488 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM190488 Open - 10.7270/Q22N5120
PubChem CID66865385 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCOC(=O)Cc2ccc(SCc3ccccc3C(=O)O)cc2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007930/BDB007930.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007930/BDB007930.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007930/BDB007930.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007930/BDB007930.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007930/BDB007930.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM190488 EC50 21000 nM Low DOI: 10.7270/Q22N5120 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM190488 EC50 7000 nM Low DOI: 10.7270/Q22N5120 1