< Back to small molecule database

BDBM50402004

E3L055170
Internal ID: BDB055170
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055170/BDB055170.sdf
Basic Properties
Compound ID
E3L055170
Internal ID
BDB055170
Molecular formula
C27H26O5
Molecular weight
430.500000
Exact mass
430.178024
XLogP
5.4462
TPSA
72.8300
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 5900.00000000 nM
2 activity record(s) imported
InChIKey
DYZWQRFFNWBPHH-LICLKQGHSA-N
SMILES
CC(C)(Oc1ccc(CCOc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1)C(=O)O
Aliases
BDBM50402004 (preferred) 2-methyl-2-[4-[2-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]ethyl]phenoxy]propanoic acid (source_name) BDBM50402004 (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:BDBM50402004 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50402004 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50402004 Open - 10.1016/j.bmcl.2012.09.111 PMID: 23102891
PubChem CID71455811 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(CCOc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055170/BDB055170.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055170/BDB055170.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055170/BDB055170.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055170/BDB055170.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055170/BDB055170.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50402004 EC50 64000 nM Low DOI: 10.1016/j.bmcl.2012.09.111
PMID: 23102891 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50402004 EC50 5900 nM Low DOI: 10.1016/j.bmcl.2012.09.111
PMID: 23102891 		1