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BDBM50214956

E3L048710
Internal ID: BDB048710
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048710/BDB048710.sdf
Basic Properties
Compound ID
E3L048710
Internal ID
BDB048710
Molecular formula
C26H23BrO4S
Molecular weight
511.437000
Exact mass
510.050042
XLogP
6.3613
TPSA
55.7600
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ZJWSDPLITQYCHU-ARJAWSKDSA-N
SMILES
Cc1ccc(C#CC(/C=C\COc2ccc(OCC(=O)O)c(C)c2)c2ccc(Br)cc2)s1
Aliases
BDBM50214956 (preferred) (Z)-2-(4-(4-(4-bromophenyl)-6-(5-methylthiophen-2-yl)hex-2-en-5-ynyloxy)-2-methylphenoxy)acetic acid (source_name) BDBM50214956 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50214956 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50214956 Open - 10.1016/j.bmcl.2007.05.051 PMID: 17553681
PubChem CID44432847 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C#CC(/C=C\COc2ccc(OCC(=O)O)c(C)c2)c2ccc(Br)cc2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048710/BDB048710.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048710/BDB048710.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048710/BDB048710.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048710/BDB048710.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048710/BDB048710.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50214956 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2007.05.051
PMID: 17553681 		1