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BDBM50363443

E3L054081
Internal ID: BDB054081
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054081/BDB054081.sdf
Basic Properties
Compound ID
E3L054081
Internal ID
BDB054081
Molecular formula
C31H27NO9
Molecular weight
557.555000
Exact mass
557.168581
XLogP
3.3922
TPSA
156.3000
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
EC50 unknown 320.00000000 nM
1 activity record(s) imported
InChIKey
LCJGIUUVMMLGJH-LDCRUHPQSA-N
SMILES
COc1cc(O)c2c(c1C(=O)NCc1cc(CCC(=O)O)cc3ccccc13)OC1=CC(=O)C(C(C)=O)C(=O)[C@]12C
Aliases
BDBM50363443 (preferred) 3-[4-[[[(9aS)-8-acetyl-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]propanoic acid (source_name) BDBM50363443 (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:BDBM50363443 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50363443 Open - 10.1016/j.bmcl.2011.12.066 PMID: 22225641
PubChem CID91404610 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(O)c2c(c1C(=O)NCc1cc(CCC(=O)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/BDB054081/BDB054081.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054081/BDB054081.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054081/BDB054081.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054081/BDB054081.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054081/BDB054081.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50363443 EC50 320 nM Moderate DOI: 10.1016/j.bmcl.2011.12.066
PMID: 22225641 		1