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BDBM50109160

E3L045925
Internal ID: BDB045925
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045925/BDB045925.sdf
Basic Properties
Compound ID
E3L045925
Internal ID
BDB045925
Molecular formula
C23H28N2O4
Molecular weight
396.487000
Exact mass
396.204907
XLogP
4.7209
TPSA
95.5000
HBA / HBD
3 / 3
Rotatable bonds
10
Heavy atoms / rings
29 / 2
Activity summary
EC50 unknown 981.00000000 nM
1 activity record(s) imported
InChIKey
QGBDJBQHHKZURZ-INIZCTEOSA-N
SMILES
CCCCCC(=O)Nc1ccc(C(=O)Nc2cccc(C[C@H](C)C(=O)O)c2)cc1
Aliases
BDBM50109160 (preferred) (2S)-3-[3-[[4-(hexanoylamino)benzoyl]amino]phenyl]-2-methylpropanoic acid (source_name) BDBM50109160 (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:BDBM50109160 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50109160 Open - 10.1021/acs.jmedchem.5b00849 PMID: 26226490
PubChem CID122184723 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCC(=O)Nc1ccc(C(=O)Nc2cccc(C[C@H](C)C(=O)O)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045925/BDB045925.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045925/BDB045925.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045925/BDB045925.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045925/BDB045925.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045925/BDB045925.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50109160 EC50 981 nM Moderate DOI: 10.1021/acs.jmedchem.5b00849
PMID: 26226490 		1