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BDBM50363436

E3L054074
Internal ID: BDB054074
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054074/BDB054074.sdf
Basic Properties
Compound ID
E3L054074
Internal ID
BDB054074
Molecular formula
C30H25NO9
Molecular weight
543.528000
Exact mass
543.152931
XLogP
3.3003
TPSA
145.3000
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
EC50 unknown 680.00000000 nM
1 activity record(s) imported
InChIKey
RQXUJVLGPIGWRC-BXFARTRRSA-N
SMILES
COc1cc(O)c2c(c1C(=O)NCc1cc(OC(C)=O)cc3ccccc13)OC1=CC(=O)C(C(C)=O)C(=O)[C@]12C
Aliases
BDBM50363436 (preferred) [4-[[[(9aS)-8-acetyl-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl] acetate (source_name) BDBM50363436 (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:BDBM50363436 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50363436 Open - 10.1016/j.bmcl.2011.12.066 PMID: 22225641
PubChem CID91378697 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(O)c2c(c1C(=O)NCc1cc(OC(C)=O)cc3ccccc13)OC1=CC(=O)C(C(C)=O)C(=O)[C@]12C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054074/BDB054074.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054074/BDB054074.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054074/BDB054074.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054074/BDB054074.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054074/BDB054074.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50363436 EC50 680 nM Moderate DOI: 10.1016/j.bmcl.2011.12.066
PMID: 22225641 		1