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BDBM50179815

E3L047692
Internal ID: BDB047692
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047692/BDB047692.sdf
Basic Properties
Compound ID
E3L047692
Internal ID
BDB047692
Molecular formula
C25H29NO5
Molecular weight
423.509000
Exact mass
423.204573
XLogP
4.7278
TPSA
88.6200
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 6090.00000000 nM
1 activity record(s) imported
InChIKey
VWOYBFSENDRFBQ-VWLOTQADSA-N
SMILES
CC[C@@](C)(Cc1ccc(OCCCOc2ccc3c(C)cc(=O)[nH]c3c2)cc1)C(=O)O
Aliases
BDBM50179815 (preferred) (S)-2-methyl-2-((4-(3-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yloxy)propoxy)phenyl)methyl)butanoic acid (source_name) BDBM50179815 (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:BDBM50179815 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179815 Open - 10.1016/j.bmcl.2005.12.022 PMID: 16384704
PubChem CID44409213 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@](C)(Cc1ccc(OCCCOc2ccc3c(C)cc(=O)[nH]c3c2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047692/BDB047692.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047692/BDB047692.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047692/BDB047692.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047692/BDB047692.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047692/BDB047692.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179815 IC50 6090 nM Low DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1