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BDBM50363442

E3L054080
Internal ID: BDB054080
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054080/BDB054080.sdf
Basic Properties
Compound ID
E3L054080
Internal ID
BDB054080
Molecular formula
C32H29NO9
Molecular weight
571.582000
Exact mass
571.184232
XLogP
3.4806
TPSA
145.3000
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
EC50 unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
QPPJTZKTHPOFMB-WPNNEGNSSA-N
SMILES
COC(=O)CCc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC2=CC(=O)C(C(C)=O)C(=O)[C@]23C)c2ccccc2c1
Aliases
BDBM50363442 (preferred) methyl 3-[4-[[[(9aS)-8-acetyl-1-hydroxy-3-methoxy-9a-methyl-7,9-dioxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]propanoate (source_name) BDBM50363442 (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:BDBM50363442 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50363442 Open - 10.1016/j.bmcl.2011.12.066 PMID: 22225641
PubChem CID91510759 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CCc1cc(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/BDB054080/BDB054080.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054080/BDB054080.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054080/BDB054080.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054080/BDB054080.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054080/BDB054080.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50363442 EC50 130 nM Moderate DOI: 10.1016/j.bmcl.2011.12.066
PMID: 22225641 		1