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BDBM190493

E3L007935
Internal ID: BDB007935
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB007935/BDB007935.sdf
Basic Properties
Compound ID
E3L007935
Internal ID
BDB007935
Molecular formula
C25H24O4S
Molecular weight
420.530000
Exact mass
420.139530
XLogP
5.5798
TPSA
63.6000
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 3800.00000000 nM
2 activity record(s) imported
InChIKey
MKCVTNDFNUUJRE-UHFFFAOYSA-N
SMILES
Cc1cccc(C)c1COC(=O)Cc1cccc(SCc2ccccc2C(=O)O)c1
Aliases
BDBM190493 (preferred) 2-[[3-[2-[(2,6-Dimethylphenyl)methoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid (source_name) BDBM190493 (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:BDBM190493 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM190493 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM190493 Open - 10.7270/Q22N5120
PubChem CID66865368 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(C)c1COC(=O)Cc1cccc(SCc2ccccc2C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007935/BDB007935.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007935/BDB007935.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007935/BDB007935.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007935/BDB007935.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007935/BDB007935.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM190493 EC50 15000 nM Low DOI: 10.7270/Q22N5120 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM190493 EC50 3800 nM Low DOI: 10.7270/Q22N5120 1