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Auraptene

E3L054034
Internal ID: BDB054034
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054034/BDB054034.sdf
Basic Properties
Compound ID
E3L054034
Internal ID
BDB054034
Molecular formula
C19H22O3
Molecular weight
298.382000
Exact mass
298.156895
XLogP
4.8645
TPSA
39.4400
HBA / HBD
3 / 0
Rotatable bonds
6
Heavy atoms / rings
22 / 2
Activity summary
EC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
RSDDHGSKLOSQFK-RVDMUPIBSA-N
SMILES
CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1
Aliases
BDBM50361373 (preferred) Auraptene (source_name) BDBM50361373 (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:BDBM50361373 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50361373 Open - 10.7270/Q2MS3XZ0 PMID: 36529937
PubChem CID1550607 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054034/BDB054034.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054034/BDB054034.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054034/BDB054034.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054034/BDB054034.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054034/BDB054034.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50361373 EC50 >30000 nM Low DOI: 10.7270/Q2MS3XZ0
PMID: 36529937 		1