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BDBM50392672

E3L054964
Internal ID: BDB054964
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054964/BDB054964.sdf
Basic Properties
Compound ID
E3L054964
Internal ID
BDB054964
Molecular formula
C11H14ClNO4S
Molecular weight
291.756000
Exact mass
291.033207
XLogP
1.5732
TPSA
72.4700
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
18 / 1
Activity summary
EC50 unknown 10700.00000000 nM
1 activity record(s) imported
InChIKey
PKBSISADKJRKHT-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(Cl)cc1)C(=O)NS(C)(=O)=O
Aliases
BDBM50392672 (preferred) 2-(4-chlorophenoxy)-2-methyl-N-methylsulfonylpropanamide (source_name) BDBM50392672 (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:BDBM50392672 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50392672 Open - 10.1016/j.ejmech.2012.10.019 PMID: 23137448
PubChem CID71458513 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(Cl)cc1)C(=O)NS(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054964/BDB054964.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054964/BDB054964.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054964/BDB054964.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054964/BDB054964.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054964/BDB054964.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50392672 EC50 10700 nM Low DOI: 10.1016/j.ejmech.2012.10.019
PMID: 23137448 		1