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BDBM50134838

E3L046451
Internal ID: BDB046451
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046451/BDB046451.sdf
Basic Properties
Compound ID
E3L046451
Internal ID
BDB046451
Molecular formula
C42H46O8
Molecular weight
678.822000
Exact mass
678.319268
XLogP
8.3826
TPSA
111.5200
HBA / HBD
6 / 2
Rotatable bonds
19
Heavy atoms / rings
50 / 4
Activity summary
EC50 unknown 320.00000000 nM
2 activity record(s) imported
InChIKey
WBNNGLSTECFJOB-VJKJWSEFSA-N
SMILES
CCO[C@@H](Cc1ccc(OC/C=C(\C)c2ccc(-c3ccc(/C(C)=C/COc4ccc(C[C@H](OCC)C(=O)O)cc4)cc3)cc2)cc1)C(=O)O
Aliases
BDBM50134838 (preferred) (2S)-3-[4-[(E)-3-[4-[4-[(E)-4-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]but-2-en-2-yl]phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid (source_name) BDBM50134838 (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:BDBM50134838 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50134838 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50134838 Open - 10.1021/jm0309046 PMID: 14584939
PubChem CID11169884 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(\C)c2ccc(-c3ccc(/C(C)=C/COc4ccc(C[C@H](OCC)C(=O)O)cc4)cc3)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046451/BDB046451.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046451/BDB046451.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046451/BDB046451.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046451/BDB046451.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046451/BDB046451.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50134838 EC50 6690 nM Low DOI: 10.1021/jm0309046
PMID: 14584939 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50134838 EC50 320 nM Moderate DOI: 10.1021/jm0309046
PMID: 14584939 		1