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BDBM190489

E3L007931
Internal ID: BDB007931
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB007931/BDB007931.sdf
Basic Properties
Compound ID
E3L007931
Internal ID
BDB007931
Molecular formula
C26H24O6S
Molecular weight
464.539000
Exact mass
464.129359
XLogP
4.5471
TPSA
89.9000
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 2200.00000000 nM
2 activity record(s) imported
InChIKey
IGBYFFNGMOEBDO-UHFFFAOYSA-N
SMILES
COC(=O)C(Cc1ccccc1)OC(=O)Cc1ccc(SCc2ccccc2C(=O)O)cc1
Aliases
BDBM190489 (preferred) 2-[[4-[2-(1-Methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid (source_name) BDBM190489 (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:BDBM190489 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM190489 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM190489 Open - 10.7270/Q22N5120
PubChem CID66864803 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(Cc1ccccc1)OC(=O)Cc1ccc(SCc2ccccc2C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007931/BDB007931.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007931/BDB007931.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007931/BDB007931.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007931/BDB007931.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007931/BDB007931.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM190489 EC50 2200 nM Low DOI: 10.7270/Q22N5120 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM190489 EC50 3900 nM Low DOI: 10.7270/Q22N5120 1