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AM-432

E3L053018
Internal ID: BDB053018
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053018/BDB053018.sdf
Basic Properties
Compound ID
E3L053018
Internal ID
BDB053018
Molecular formula
C29H32N2O5
Molecular weight
488.584000
Exact mass
488.231122
XLogP
5.2085
TPSA
88.9600
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
36 / 4
Activity summary
IC50 > 250000.00000000 nM
3 activity record(s) imported
InChIKey
NNHVHOSSHPGFHJ-UHFFFAOYSA-N
SMILES
CCOc1ccc(-c2ccc(-c3cc(CC(=O)O)ccc3OC)c(CN(CC)C(=O)C3CC3)c2)cn1
Aliases
BDBM50335954 (preferred) AM-432 (source_name) BDBM50335954 (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:BDBM50335954 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50335954 Open - 10.1016/j.bmcl.2010.12.016 PMID: 21211969
PubChem CID50901658 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(-c2ccc(-c3cc(CC(=O)O)ccc3OC)c(CN(CC)C(=O)C3CC3)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053018/BDB053018.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053018/BDB053018.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053018/BDB053018.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053018/BDB053018.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053018/BDB053018.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50335954 IC50 >250000 nM Low DOI: 10.1016/j.bmcl.2010.12.016
PMID: 21211969 		3 source records