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BDBM50392680

E3L054972
Internal ID: BDB054972
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054972/BDB054972.sdf
Basic Properties
Compound ID
E3L054972
Internal ID
BDB054972
Molecular formula
C20H23ClN2O5S
Molecular weight
438.933000
Exact mass
438.101621
XLogP
2.5457
TPSA
101.5700
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 2
Activity summary
IC50 unknown 68500.00000000 nM
1 activity record(s) imported
InChIKey
VKJKZTOFMLIMTB-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)NS(C)(=O)=O
Aliases
BDBM50392680 (preferred) 4-chloro-N-[2-[4-[1-(methanesulfonamido)-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide (source_name) BDBM50392680 (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:BDBM50392680 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50392680 Open - 10.1016/j.ejmech.2012.10.019 PMID: 23137448
PubChem CID71458514 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)NS(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054972/BDB054972.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054972/BDB054972.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054972/BDB054972.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054972/BDB054972.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054972/BDB054972.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50392680 IC50 68500 nM Low DOI: 10.1016/j.ejmech.2012.10.019
PMID: 23137448 		1