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BDBM50491066

E3L057709
Internal ID: BDB057709
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057709/BDB057709.sdf
Basic Properties
Compound ID
E3L057709
Internal ID
BDB057709
Molecular formula
C21H17ClO3
Molecular weight
352.817000
Exact mass
352.086622
XLogP
5.0817
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
EC50 unknown 3890.00000000 nM
2 activity record(s) imported
InChIKey
VHDBTNWKGVYASI-FQEVSTJZSA-N
SMILES
O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccc(Cl)cc2)cc1
Aliases
BDBM50491066 (preferred) (2S)-2-[4-(4-chlorophenyl)phenoxy]-3-phenylpropanoic acid (source_name) BDBM50491066 (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:BDBM50491066 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50491066 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50491066 Open - 10.1016/j.ejmech.2013.02.015 PMID: 23502212
PubChem CID73347302 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057709/BDB057709.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057709/BDB057709.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057709/BDB057709.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057709/BDB057709.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057709/BDB057709.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50491066 EC50 3890 nM Low DOI: 10.1016/j.ejmech.2013.02.015
PMID: 23502212 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50491066 EC50 8913 nM Low DOI: 10.1016/j.ejmech.2013.02.015
PMID: 23502212 		1