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BDBM50510092

E3L058413
Internal ID: BDB058413
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB058413/BDB058413.sdf
Basic Properties
Compound ID
E3L058413
Internal ID
BDB058413
Molecular formula
C22H30O4
Molecular weight
358.478000
Exact mass
358.214409
XLogP
5.3219
TPSA
66.7600
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
26 / 2
Activity summary
EC50 unknown 84.00000000 nM
2 activity record(s) imported
InChIKey
YBTAYKPEYLOHDQ-OKUILHSMSA-N
SMILES
C/C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)C(=O)O
Aliases
BDBM50510092 (preferred) (2E,6E)-9-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid (source_name) BDBM50510092 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50510092 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50510092 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50510092 Open - 10.1021/acs.jnatprod.9b00003 PMID: 31268307
PubChem CID155569680 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058413/BDB058413.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058413/BDB058413.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058413/BDB058413.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058413/BDB058413.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058413/BDB058413.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50510092 EC50 184 nM Moderate DOI: 10.1021/acs.jnatprod.9b00003
PMID: 31268307 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50510092 EC50 84 nM High DOI: 10.1021/acs.jnatprod.9b00003
PMID: 31268307 		1