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BDBM61633

E3L003240
Internal ID: BDB003240
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB003240/BDB003240.sdf
Basic Properties
Compound ID
E3L003240
Internal ID
BDB003240
Molecular formula
C27H26N2O6
Molecular weight
474.513000
Exact mass
474.179087
XLogP
5.2364
TPSA
121.8000
HBA / HBD
5 / 3
Rotatable bonds
10
Heavy atoms / rings
35 / 3
Activity summary
EC50 unknown 1.10000000 nM
1 activity record(s) imported
InChIKey
LWKSSHLNCJUBSP-UHFFFAOYSA-N
SMILES
CCCCCOC(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3C(=O)O)c2)cc1
Aliases
BDBM61633 (preferred) 2-[[3-[(4-Pentoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]benzoic acid (source_name) BDBM61633 (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:BDBM61633 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM61633 Open - 10.1016/j.bmcl.2014.11.052 PMID: 25491112
PubChem CID3110120 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCOC(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3C(=O)O)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003240/BDB003240.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003240/BDB003240.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003240/BDB003240.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003240/BDB003240.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003240/BDB003240.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM61633 EC50 1.1 nM Very high DOI: 10.1016/j.bmcl.2014.11.052
PMID: 25491112 		1