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BDBM50208862

E3L048557
Internal ID: BDB048557
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048557/BDB048557.sdf
Basic Properties
Compound ID
E3L048557
Internal ID
BDB048557
Molecular formula
C32H30O4
Molecular weight
478.588000
Exact mass
478.214409
XLogP
7.1450
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
11
Heavy atoms / rings
36 / 4
Activity summary
EC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
BFPHAXWMTSCCLM-RRZIWXQWSA-N
SMILES
CCO[C@@H](Cc1ccc(OC/C=C/c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1)C(=O)O
Aliases
BDBM50208862 (preferred) (E)-(S)-2-ethoxy-3-[4-(3-[1,1';3',1'']terphenyl-5'-yl-allyloxy)-phenyl]-propionic acid (source_name) BDBM50208862 (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:BDBM50208862 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50208862 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50208862 Open - 10.1016/j.bmcl.2007.03.015 PMID: 17379517
PubChem CID20765803 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(-c3ccccc3)cc(-c3ccccc3)c2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048557/BDB048557.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048557/BDB048557.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048557/BDB048557.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048557/BDB048557.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048557/BDB048557.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50208862 EC50 20 nM High DOI: 10.1016/j.bmcl.2007.03.015
PMID: 17379517 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50208862 EC50 200 nM Moderate DOI: 10.1016/j.bmcl.2007.03.015
PMID: 17379517 		1