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BDBM50541571

E3L059979
Internal ID: BDB059979
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB059979/BDB059979.sdf
Basic Properties
Compound ID
E3L059979
Internal ID
BDB059979
Molecular formula
C21H24O3
Molecular weight
324.420000
Exact mass
324.172545
XLogP
4.6299
TPSA
43.3700
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
EC50 unknown 23100.00000000 nM
1 activity record(s) imported
InChIKey
UFDYTRQMIXJHTH-UHFFFAOYSA-N
SMILES
CCCCCC1=CC(=O)C2=C(OC(C)(C)c3ccc(C)cc32)C1=O
Aliases
BDBM50541571 (preferred) 6,6,9-Trimethyl-3-pentyl-1H-dibenzo[b,d]pyran-1,4(6H)-dione (source_name) BDBM50541571 (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:BDBM50541571 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50541571 Open - 10.1021/acs.jnatprod.9b01284 PMID: 32315173
PubChem CID11198119 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCC1=CC(=O)C2=C(OC(C)(C)c3ccc(C)cc32)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059979/BDB059979.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059979/BDB059979.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059979/BDB059979.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059979/BDB059979.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059979/BDB059979.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50541571 EC50 23100 nM Low DOI: 10.1021/acs.jnatprod.9b01284
PMID: 32315173 		1