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BDBM50131740

E3L046383
Internal ID: BDB046383
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046383/BDB046383.sdf
Basic Properties
Compound ID
E3L046383
Internal ID
BDB046383
Molecular formula
C21H25NO5
Molecular weight
371.433000
Exact mass
371.173273
XLogP
3.2871
TPSA
84.8600
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
27 / 2
Activity summary
EC50 unknown 3100.00000000 nM
1 activity record(s) imported
InChIKey
WCUNHWIFTCFEPT-UHFFFAOYSA-N
SMILES
CCC(Cc1ccc(OC)c(C(=O)NCc2cccc(OC)c2)c1)C(=O)O
Aliases
BDBM50131740 (preferred) 2-[4-Methoxy-3-(3-methoxy-benzylcarbamoyl)-benzyl]-butyric acid (source_name) BDBM50131740 (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:BDBM50131740 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50131740 Open - 10.1021/jm0205144 PMID: 12904063
PubChem CID11810803 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Cc1ccc(OC)c(C(=O)NCc2cccc(OC)c2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046383/BDB046383.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046383/BDB046383.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046383/BDB046383.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046383/BDB046383.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046383/BDB046383.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50131740 EC50 3100 nM Low DOI: 10.1021/jm0205144
PMID: 12904063 		1