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BDBM50572142

E3L060947
Internal ID: BDB060947
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060947/BDB060947.sdf
Basic Properties
Compound ID
E3L060947
Internal ID
BDB060947
Molecular formula
C32H32N2O6
Molecular weight
540.616000
Exact mass
540.226037
XLogP
4.8261
TPSA
126.4800
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
40 / 3
Activity summary
IC50 unknown 2600.00000000 nM
1 activity record(s) imported
InChIKey
VIINTXKLQRVRAV-UHFFFAOYSA-N
SMILES
CC(=O)c1cc(C(C)=O)c(CC(=O)C(=O)Nc2cccc(C)c2C)cc1CC(=O)C(=O)Nc1cccc(C)c1C
Aliases
BDBM50572142 (preferred) 3-[2,4-diacetyl-5-[3-(2,3-dimethylanilino)-2,3-dioxopropyl]phenyl]-N-(2,3-dimethylphenyl)-2-oxopropanamide (source_name) BDBM50572142 (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:BDBM50572142 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572142 Open - 10.1016/j.bmc.2021.116368 PMID: 34433102
PubChem CID164623087 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1cc(C(C)=O)c(CC(=O)C(=O)Nc2cccc(C)c2C)cc1CC(=O)C(=O)Nc1cccc(C)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060947/BDB060947.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060947/BDB060947.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060947/BDB060947.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060947/BDB060947.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060947/BDB060947.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50572142 IC50 2600 nM Low DOI: 10.1016/j.bmc.2021.116368
PMID: 34433102 		1