< Back to small molecule database

BDBM50491065

E3L057708
Internal ID: BDB057708
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057708/BDB057708.sdf
Basic Properties
Compound ID
E3L057708
Internal ID
BDB057708
Molecular formula
C17H16Cl2O3
Molecular weight
339.218000
Exact mass
338.047650
XLogP
4.8483
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
7
Heavy atoms / rings
22 / 2
Activity summary
EC50 unknown 316.00000000 nM
2 activity record(s) imported
InChIKey
DYMKKSCJTKAYLD-INIZCTEOSA-N
SMILES
O=C(O)[C@H](CCCc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
Aliases
BDBM50491065 (preferred) (2S)-2-(4-chlorophenoxy)-5-(4-chlorophenyl)pentanoic acid (source_name) BDBM50491065 (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:BDBM50491065 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50491065 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50491065 Open - 10.1016/j.ejmech.2013.02.015 PMID: 23502212
PubChem CID73356438 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@H](CCCc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057708/BDB057708.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057708/BDB057708.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057708/BDB057708.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057708/BDB057708.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057708/BDB057708.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50491065 EC50 631 nM Moderate DOI: 10.1016/j.ejmech.2013.02.015
PMID: 23502212 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50491065 EC50 316 nM Moderate DOI: 10.1016/j.ejmech.2013.02.015
PMID: 23502212 		1