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BDBM190468

E3L007912
Internal ID: BDB007912
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB007912/BDB007912.sdf
Basic Properties
Compound ID
E3L007912
Internal ID
BDB007912
Molecular formula
C29H31FO7S2
Molecular weight
574.692000
Exact mass
574.149524
XLogP
4.8542
TPSA
106.9700
HBA / HBD
7 / 1
Rotatable bonds
15
Heavy atoms / rings
39 / 3
Activity summary
EC50 unknown 330.00000000 nM
2 activity record(s) imported
InChIKey
GGSPZMUUROFUCH-UHFFFAOYSA-N
SMILES
CS(=O)(=O)Oc1ccc(CC(=O)OCCCc2ccc(CC(SCCc3ccc(F)cc3)C(=O)O)cc2)cc1
Aliases
BDBM190468 (preferred) 2-[2-(4-Fluoro-phenyl)-ethylsulfanyl]-3-(4-{3-[2-(4-methanesulfonyloxy-phenyl)-acetoxy]-propyl}-phenyl)-propionic acid (source_name) BDBM190468 (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:BDBM190468 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM190468 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM190468 Open - 10.7270/Q22N5120
PubChem CID25094958 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)Oc1ccc(CC(=O)OCCCc2ccc(CC(SCCc3ccc(F)cc3)C(=O)O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007912/BDB007912.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007912/BDB007912.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007912/BDB007912.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007912/BDB007912.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007912/BDB007912.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM190468 EC50 330 nM Moderate DOI: 10.7270/Q22N5120 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM190468 EC50 18000 nM Low DOI: 10.7270/Q22N5120 1