< Back to small molecule database

BDBM50510093

E3L058414
Internal ID: BDB058414
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB058414/BDB058414.sdf
Basic Properties
Compound ID
E3L058414
Internal ID
BDB058414
Molecular formula
C28H38O8
Molecular weight
502.604000
Exact mass
502.256668
XLogP
4.7981
TPSA
97.3600
HBA / HBD
8 / 0
Rotatable bonds
11
Heavy atoms / rings
36 / 2
Activity summary
EC50 unknown 1616.00000000 nM
1 activity record(s) imported
InChIKey
WAYSRDGVOXXQPA-JVOSARJMSA-N
SMILES
COC(=O)C(OC(=O)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(OC)cc(C)c2O1)C(=O)OC
Aliases
BDBM50510093 (preferred) dimethyl 2-[(2E,6E)-9-[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6-dimethylnona-2,6-dienoyl]oxypropanedioate (source_name) BDBM50510093 (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:BDBM50510093 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50510093 Open - 10.1021/acs.jnatprod.9b00003 PMID: 31268307
PubChem CID155532130 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(OC(=O)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(OC)cc(C)c2O1)C(=O)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058414/BDB058414.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058414/BDB058414.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058414/BDB058414.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058414/BDB058414.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058414/BDB058414.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50510093 EC50 1616 nM Low DOI: 10.1021/acs.jnatprod.9b00003
PMID: 31268307 		1