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BDBM50541572

E3L059980
Internal ID: BDB059980
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB059980/BDB059980.sdf
Basic Properties
Compound ID
E3L059980
Internal ID
BDB059980
Molecular formula
C21H28O3
Molecular weight
328.452000
Exact mass
328.203845
XLogP
5.0056
TPSA
54.3700
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
24 / 2
Activity summary
EC50 unknown 10500.00000000 nM
1 activity record(s) imported
InChIKey
WDXXEUARVHTWQF-DLBZAZTESA-N
SMILES
C=C(C)[C@@H]1CCC(C)=C[C@H]1C1=C(O)C(=O)C(CCCCC)=CC1=O
Aliases
BDBM50541572 (preferred) 3-Hydroxy-2-((1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-2,5-cyclohexadiene-1,4-dione (source_name) BDBM50541572 (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:BDBM50541572 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50541572 Open - 10.1021/acs.jnatprod.9b01284 PMID: 32315173
PubChem CID11393311 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C)[C@@H]1CCC(C)=C[C@H]1C1=C(O)C(=O)C(CCCCC)=CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059980/BDB059980.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059980/BDB059980.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059980/BDB059980.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059980/BDB059980.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059980/BDB059980.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50541572 EC50 10500 nM Low DOI: 10.1021/acs.jnatprod.9b01284
PMID: 32315173 		1