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BDBM190472

E3L007916
Internal ID: BDB007916
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB007916/BDB007916.sdf
Basic Properties
Compound ID
E3L007916
Internal ID
BDB007916
Molecular formula
C25H24FNO4S
Molecular weight
453.535000
Exact mass
453.141007
XLogP
4.4782
TPSA
76.4900
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 1500.00000000 nM
2 activity record(s) imported
InChIKey
ZHDAXFFRDHBVRM-UHFFFAOYSA-N
SMILES
O=C(Cc1ccccn1)OCc1ccc(CC(SCCc2ccc(F)cc2)C(=O)O)cc1
Aliases
BDBM190472 (preferred) 2-[2-(4-Fluoro-phenyl)-ethylsulfanyl]-3-[4-(2-pyridin-2-yl-acetoxymethyl)-phenyl]-propionic acid (source_name) BDBM190472 (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:BDBM190472 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM190472 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM190472 Open - 10.7270/Q22N5120
PubChem CID25094961 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1ccccn1)OCc1ccc(CC(SCCc2ccc(F)cc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007916/BDB007916.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007916/BDB007916.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007916/BDB007916.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007916/BDB007916.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007916/BDB007916.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM190472 EC50 1500 nM Low DOI: 10.7270/Q22N5120 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM190472 EC50 2100 nM Low DOI: 10.7270/Q22N5120 1