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BDBM50109161

E3L045926
Internal ID: BDB045926
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045926/BDB045926.sdf
Basic Properties
Compound ID
E3L045926
Internal ID
BDB045926
Molecular formula
C29H32N2O4
Molecular weight
472.585000
Exact mass
472.236208
XLogP
5.6808
TPSA
95.5000
HBA / HBD
3 / 3
Rotatable bonds
8
Heavy atoms / rings
35 / 3
Activity summary
EC50 unknown 866.00000000 nM
1 activity record(s) imported
InChIKey
QLYKQZVYUDGFFR-IBGZPJMESA-N
SMILES
C[C@@H](Cc1cccc(NC(=O)c2ccc(NC(=O)Cc3ccc(C(C)(C)C)cc3)cc2)c1)C(=O)O
Aliases
BDBM50109161 (preferred) (2S)-3-[3-[[4-[[2-(4-tert-butylphenyl)acetyl]amino]benzoyl]amino]phenyl]-2-methylpropanoic acid (source_name) BDBM50109161 (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:BDBM50109161 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50109161 Open - 10.1021/acs.jmedchem.5b00849 PMID: 26226490
PubChem CID122184722 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Cc1cccc(NC(=O)c2ccc(NC(=O)Cc3ccc(C(C)(C)C)cc3)cc2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045926/BDB045926.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045926/BDB045926.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045926/BDB045926.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045926/BDB045926.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045926/BDB045926.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50109161 EC50 866 nM Moderate DOI: 10.1021/acs.jmedchem.5b00849
PMID: 26226490 		1