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BDBM50134839

E3L046452
Internal ID: BDB046452
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046452/BDB046452.sdf
Basic Properties
Compound ID
E3L046452
Internal ID
BDB046452
Molecular formula
C38H38O8
Molecular weight
622.714000
Exact mass
622.256668
XLogP
5.7244
TPSA
111.5200
HBA / HBD
6 / 2
Rotatable bonds
16
Heavy atoms / rings
46 / 3
Activity summary
EC50 unknown 110.00000000 nM
2 activity record(s) imported
InChIKey
PPRHTQAPLDSYQI-TXCJTKGJSA-N
SMILES
CCO[C@@H](Cc1ccc(OC/C=C/C#Cc2ccc(C#C/C=C/COc3ccc(C[C@H](OCC)C(=O)O)cc3)cc2)cc1)C(=O)O
Aliases
BDBM50134839 (preferred) (S)-3-{4-[(E)-5-(4-{(E)-5-[4-((S)-2-Carboxy-2-ethoxy-ethyl)-phenoxy]-pent-3-en-1-ynyl}-phenyl)-pent-2-en-4-ynyloxy]-phenyl}-2-ethoxy-propionic acid (source_name) BDBM50134839 (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:BDBM50134839 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50134839 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50134839 Open - 10.1021/jm0309046 PMID: 14584939
PubChem CID10371709 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#Cc2ccc(C#C/C=C/COc3ccc(C[C@H](OCC)C(=O)O)cc3)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046452/BDB046452.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046452/BDB046452.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046452/BDB046452.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046452/BDB046452.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046452/BDB046452.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50134839 EC50 710 nM Moderate DOI: 10.1021/jm0309046
PMID: 14584939 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50134839 EC50 110 nM Moderate DOI: 10.1021/jm0309046
PMID: 14584939 		1