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BDBM50134842

E3L046455
Internal ID: BDB046455
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046455/BDB046455.sdf
Basic Properties
Compound ID
E3L046455
Internal ID
BDB046455
Molecular formula
C27H28O4
Molecular weight
416.517000
Exact mass
416.198759
XLogP
5.8681
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 490.00000000 nM
4 activity record(s) imported
InChIKey
IARLQHYKUDROPT-GDNFTRMYSA-N
SMILES
CCO[C@@H](Cc1ccc(OC/C=C(\C)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
Aliases
BDBM50134842 (preferred) (E)-(S)-3-[4-(3-biphenyl-4-yl-but-2-enyloxy)-phenyl]-2-ethoxy-propionic acid (source_name) BDBM50134842 (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:BDBM50134842 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50134842 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50134842 Open - 10.1021/jm0309046; 10.1016/j.bmcl.2007.03.015 PMID: 14584939; 17379517
PubChem CID10093355 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(-c3ccccc3)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046455/BDB046455.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046455/BDB046455.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046455/BDB046455.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046455/BDB046455.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046455/BDB046455.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50134842 EC50 490 nM Moderate DOI: 10.1021/jm0309046
PMID: 14584939 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50134842 EC50 500 nM Moderate DOI: 10.1016/j.bmcl.2007.03.015
PMID: 17379517 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50134842 EC50 2030 nM Low DOI: 10.1021/jm0309046
PMID: 14584939 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50134842 EC50 2000 nM Low DOI: 10.1016/j.bmcl.2007.03.015
PMID: 17379517 		1