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BDBM50214953

E3L048707
Internal ID: BDB048707
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048707/BDB048707.sdf
Basic Properties
Compound ID
E3L048707
Internal ID
BDB048707
Molecular formula
C20H18O3S
Molecular weight
338.428000
Exact mass
338.097665
XLogP
4.1584
TPSA
46.5300
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
24 / 2
Activity summary
EC50 unknown 14000.00000000 nM
1 activity record(s) imported
InChIKey
JDVKTADOFMWPNZ-XVNBXDOJSA-N
SMILES
Cc1cc(SC/C=C/C#Cc2ccccc2)ccc1OCC(=O)O
Aliases
BDBM50214953 (preferred) 2-(2-Methyl-4-(5-phenylpent-2-en-4-ynylthio)phenoxy)acetic acid (source_name) BDBM50214953 (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:BDBM50214953 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50214953 Open - 10.1016/j.bmcl.2007.05.051 PMID: 17553681
PubChem CID44432857 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(SC/C=C/C#Cc2ccccc2)ccc1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048707/BDB048707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048707/BDB048707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048707/BDB048707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048707/BDB048707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048707/BDB048707.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50214953 EC50 14000 nM Low DOI: 10.1016/j.bmcl.2007.05.051
PMID: 17553681 		1