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BDBM50363438

E3L054076
Internal ID: BDB054076
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054076/BDB054076.sdf
Basic Properties
Compound ID
E3L054076
Internal ID
BDB054076
Molecular formula
C29H25NO8
Molecular weight
515.518000
Exact mass
515.158017
XLogP
3.3836
TPSA
128.2300
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
EC50 unknown 94.00000000 nM
1 activity record(s) imported
InChIKey
QVPIUGXIHLETJP-GJQLDDCUSA-N
SMILES
COc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC2=CC(=O)C(C(C)=O)C(=O)[C@]23C)c2ccccc2c1
Aliases
BDBM50363438 (preferred) (9aS)-8-acetyl-1-hydroxy-3-methoxy-N-[(3-methoxynaphthalen-1-yl)methyl]-9a-methyl-7,9-dioxodibenzofuran-4-carboxamide (source_name) BDBM50363438 (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:BDBM50363438 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50363438 Open - 10.1016/j.bmcl.2011.12.066 PMID: 22225641
PubChem CID91337345 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC2=CC(=O)C(C(C)=O)C(=O)[C@]23C)c2ccccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054076/BDB054076.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054076/BDB054076.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054076/BDB054076.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054076/BDB054076.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054076/BDB054076.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50363438 EC50 94 nM High DOI: 10.1016/j.bmcl.2011.12.066
PMID: 22225641 		1