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BDBM50131756

E3L046399
Internal ID: BDB046399
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046399/BDB046399.sdf
Basic Properties
Compound ID
E3L046399
Internal ID
BDB046399
Molecular formula
C20H22ClNO4
Molecular weight
375.852000
Exact mass
375.123736
XLogP
3.9319
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
26 / 2
Activity summary
EC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
QEPXZUSTRAATMJ-UHFFFAOYSA-N
SMILES
CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(Cl)cc2)c1)C(=O)O
Aliases
BDBM50131756 (preferred) 2-[3-(4-Chloro-benzylcarbamoyl)-4-methoxy-benzyl]-butyric acid (source_name) BDBM50131756 (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:BDBM50131756 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50131756 Open - 10.1021/jm0205144 PMID: 12904063
PubChem CID9842601 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(Cl)cc2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046399/BDB046399.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046399/BDB046399.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046399/BDB046399.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046399/BDB046399.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046399/BDB046399.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50131756 EC50 3000 nM Low DOI: 10.1021/jm0205144
PMID: 12904063 		1