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BDBM50208871

E3L048566
Internal ID: BDB048566
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048566/BDB048566.sdf
Basic Properties
Compound ID
E3L048566
Internal ID
BDB048566
Molecular formula
C22H26O6
Molecular weight
386.444000
Exact mass
386.172939
XLogP
3.8282
TPSA
74.2200
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
28 / 2
Activity summary
EC50 unknown 60.00000000 nM
2 activity record(s) imported
InChIKey
KSTNVCYPZQORSY-LYSGITKLSA-N
SMILES
CCO[C@@H](Cc1ccc(OC/C=C/c2cc(OC)cc(OC)c2)cc1)C(=O)O
Aliases
BDBM50208871 (preferred) (S)-3-(4-(3,5-dimethoxycinnamyloxy)phenyl)-2-ethoxypropanoic acid (source_name) BDBM50208871 (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:BDBM50208871 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50208871 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50208871 Open - 10.1016/j.bmcl.2007.03.015 PMID: 17379517
PubChem CID44441214 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO[C@@H](Cc1ccc(OC/C=C/c2cc(OC)cc(OC)c2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048566/BDB048566.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048566/BDB048566.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048566/BDB048566.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048566/BDB048566.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048566/BDB048566.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50208871 EC50 60 nM High DOI: 10.1016/j.bmcl.2007.03.015
PMID: 17379517 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50208871 EC50 1200 nM Low DOI: 10.1016/j.bmcl.2007.03.015
PMID: 17379517 		1